[(3aS,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-3a-yl]methanol;[(3aS,6aR)-2,2-dimethyl-5-[[4-methyl-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]methyl]-6,6a-dihydro-4H-[1,3]dioxolo[4,5-c]pyrrol-3a-yl]methanol;[(3aS,6aR)-2,2-dimethyl-5-[(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-6,6a-dihydro-4H-[1,3]dioxolo[4,5-c]pyrrol-3a-yl]methanol;(3aR,6aR)-2,2-dimethyl-5-[(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-3a-(methylsulfanylmethyl)-6,6a-dihydro-4H-[1,3]dioxolo[4,5-c]pyrrole;7-[[(3S,4R)-3,4-dihydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;7-[[(3R,4R)-3,4-dihydroxy-3-(methylsulfanylmethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;methane;4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbaldehyde

C107H144N24O22S2 — CID 159564646

IUPAC[(3aS,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-3a-yl]methanol;[(3aS,6aR)-2,2-dimethyl-5-[[4-methyl-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]methyl]-6,6a-dihydro-4H-[1,3]dioxolo[4,5-c]pyrrol-3a-yl]methanol;[(3aS,6aR)-2,2-dimethyl-5-[(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-6,6a-dihydro-4H-[1,3]dioxolo[4,5-c]pyrrol-3a-yl]methanol;(3aR,6aR)-2,2-dimethyl-5-[(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-3a-(methylsulfanylmethyl)-6,6a-dihydro-4H-[1,3]dioxolo[4,5-c]pyrrole;7-[[(3S,4R)-3,4-dihydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;7-[[(3R,4R)-3,4-dihydroxy-3-(methylsulfanylmethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;methane;4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbaldehyde
SMILESC.CC1(C)O[C@@H]2CNC[C@@]2(CO)O1.COc1ncnc2c(C=O)cn(COCc3ccccc3)c12.CSC[C@@]1(O)CN(Cc2c[nH]c3c(=O)[nH]cnc23)C[C@H]1O.CSC[C@@]12CN(Cc3c[nH]c4c(C)ncnc34)C[C@H]1OC(C)(C)O2.Cc1ncnc2c(CN3C[C@H]4OC(C)(C)O[C@]4(CO)C3)c[nH]c12.Cc1ncnc2c(CN3C[C@H]4OC(C)(C)O[C@]4(CO)C3)cn(COCc3ccccc3)c12.O=c1[nH]cnc2c(CN3C[C@@H](O)[C@@](O)(CO)C3)c[nH]c12
InChIInChI=1S/C24H30N4O4.C17H24N4O2S.C16H22N4O3.C16H15N3O3.C13H18N4O3S.C12H16N4O4.C8H15NO3.CH4/c1-17-22-21(26-15-25-17)19(10-28(22)16-30-12-18-7-5-4-6-8-18)9-27-11-20-24(13-27,14-29)32-23(2,3)31-20;1-11-14-15(20-10-19-11)12(5-18-14)6-21-7-13-17(8-21,9-24-4)23-16(2,3)22-13;1-10-13-14(19-9-18-10)11(4-17-13)5-20-6-12-16(7-20,8-21)23-15(2,3)22-12;1-21-16-15-14(17-10-18-16)13(8-20)7-19(15)11-22-9-12-5-3-2-4-6-12;1-21-6-13(20)5-17(4-9(13)18)3-8-2-14-11-10(8)15-7-16-12(11)19;17-5-12(20)4-16(3-8(12)18)2-7-1-13-10-9(7)14-6-15-11(10)19;1-7(2)11-6-3-9-4-8(6,5-10)12-7;/h4-8,10,15,20,29H,9,11-14,16H2,1-3H3;5,10,13,18H,6-9H2,1-4H3;4,9,12,17,21H,5-8H2,1-3H3;2-8,10H,9,11H2,1H3;2,7,9,14,18,20H,3-6H2,1H3,(H,15,16,19);1,6,8,13,17-18,20H,2-5H2,(H,14,15,19);6,9-10H,3-5H2,1-2H3;1H4/t20-,24+;13-,17+;12-,16+;;9-,13+;8-,12+;6-,8+;/m111.111./s1
InChIKeyMHAVBQWJPAPSIC-MEVNMUHASA-N
MW2182.61 g/mol
LogP6.12
Rot. Bonds28

About [(3aS,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-3a-yl]methanol;[(3aS,6aR)-2,2-dimethyl-5-[[4-methyl-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]methyl]-6,6a-dihydro-4H-[1,3]dioxolo[4,5-c]pyrrol-3a-yl]methanol;[(3aS,6aR)-2,2-dimethyl-5-[(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-6,6a-dihydro-4H-[1,3]dioxolo[4,5-c]pyrrol-3a-yl]methanol;(3aR,6aR)-2,2-dimethyl-5-[(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-3a-(methylsulfanylmethyl)-6,6a-dihydro-4H-[1,3]dioxolo[4,5-c]pyrrole;7-[[(3S,4R)-3,4-dihydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;7-[[(3R,4R)-3,4-dihydroxy-3-(methylsulfanylmethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;methane;4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbaldehyde

[(3aS,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-3a-yl]methanol;[(3aS,6aR)-2,2-dimethyl-5-[[4-methyl-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]methyl]-6,6a-dihydro-4H-[1,3]dioxolo[4,5-c]pyrrol-3a-yl]methanol;[(3aS,6aR)-2,2-dimethyl-5-[(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-6,6a-dihydro-4H-[1,3]dioxolo[4,5-c]pyrrol-3a-yl]methanol;(3aR,6aR)-2,2-dimethyl-5-[(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-3a-(methylsulfanylmethyl)-6,6a-dihydro-4H-[1,3]dioxolo[4,5-c]pyrrole;7-[[(3S,4R)-3,4-dihydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;7-[[(3R,4R)-3,4-dihydroxy-3-(methylsulfanylmethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;methane;4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbaldehyde (PubChem CID 159564646) has the molecular formula C107H144N24O22S2 and a molecular weight of 2182.61 g/mol. Its IUPAC name is [(3aS,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-3a-yl]methanol;[(3aS,6aR)-2,2-dimethyl-5-[[4-methyl-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]methyl]-6,6a-dihydro-4H-[1,3]dioxolo[4,5-c]pyrrol-3a-yl]methanol;[(3aS,6aR)-2,2-dimethyl-5-[(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-6,6a-dihydro-4H-[1,3]dioxolo[4,5-c]pyrrol-3a-yl]methanol;(3aR,6aR)-2,2-dimethyl-5-[(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-3a-(methylsulfanylmethyl)-6,6a-dihydro-4H-[1,3]dioxolo[4,5-c]pyrrole;7-[[(3S,4R)-3,4-dihydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;7-[[(3R,4R)-3,4-dihydroxy-3-(methylsulfanylmethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;methane;4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbaldehyde.

Molecular Properties

Compound Name[(3aS,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-3a-yl]methanol;[(3aS,6aR)-2,2-dimethyl-5-[[4-methyl-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]methyl]-6,6a-dihydro-4H-[1,3]dioxolo[4,5-c]pyrrol-3a-yl]methanol;[(3aS,6aR)-2,2-dimethyl-5-[(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-6,6a-dihydro-4H-[1,3]dioxolo[4,5-c]pyrrol-3a-yl]methanol;(3aR,6aR)-2,2-dimethyl-5-[(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-3a-(methylsulfanylmethyl)-6,6a-dihydro-4H-[1,3]dioxolo[4,5-c]pyrrole;7-[[(3S,4R)-3,4-dihydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;7-[[(3R,4R)-3,4-dihydroxy-3-(methylsulfanylmethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;methane;4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbaldehyde
PubChem CID159564646
Molecular FormulaC107H144N24O22S2
Molecular Weight2182.61 g/mol
Exact Mass2181.03
IUPAC Name[(3aS,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-3a-yl]methanol;[(3aS,6aR)-2,2-dimethyl-5-[[4-methyl-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]methyl]-6,6a-dihydro-4H-[1,3]dioxolo[4,5-c]pyrrol-3a-yl]methanol;[(3aS,6aR)-2,2-dimethyl-5-[(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-6,6a-dihydro-4H-[1,3]dioxolo[4,5-c]pyrrol-3a-yl]methanol;(3aR,6aR)-2,2-dimethyl-5-[(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-3a-(methylsulfanylmethyl)-6,6a-dihydro-4H-[1,3]dioxolo[4,5-c]pyrrole;7-[[(3S,4R)-3,4-dihydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;7-[[(3R,4R)-3,4-dihydroxy-3-(methylsulfanylmethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;methane;4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbaldehyde
SMILESC.CC1(C)O[C@@H]2CNC[C@@]2(CO)O1.COc1ncnc2c(C=O)cn(COCc3ccccc3)c12.CSC[C@@]1(O)CN(Cc2c[nH]c3c(=O)[nH]cnc23)C[C@H]1O.CSC[C@@]12CN(Cc3c[nH]c4c(C)ncnc34)C[C@H]1OC(C)(C)O2.Cc1ncnc2c(CN3C[C@H]4OC(C)(C)O[C@]4(CO)C3)c[nH]c12.Cc1ncnc2c(CN3C[C@H]4OC(C)(C)O[C@]4(CO)C3)cn(COCc3ccccc3)c12.O=c1[nH]cnc2c(CN3C[C@@H](O)[C@@](O)(CO)C3)c[nH]c12
InChIInChI=1S/C24H30N4O4.C17H24N4O2S.C16H22N4O3.C16H15N3O3.C13H18N4O3S.C12H16N4O4.C8H15NO3.CH4/c1-17-22-21(26-15-25-17)19(10-28(22)16-30-12-18-7-5-4-6-8-18)9-27-11-20-24(13-27,14-29)32-23(2,3)31-20;1-11-14-15(20-10-19-11)12(5-18-14)6-21-7-13-17(8-21,9-24-4)23-16(2,3)22-13;1-10-13-14(19-9-18-10)11(4-17-13)5-20-6-12-16(7-20,8-21)23-15(2,3)22-12;1-21-16-15-14(17-10-18-16)13(8-20)7-19(15)11-22-9-12-5-3-2-4-6-12;1-21-6-13(20)5-17(4-9(13)18)3-8-2-14-11-10(8)15-7-16-12(11)19;17-5-12(20)4-16(3-8(12)18)2-7-1-13-10-9(7)14-6-15-11(10)19;1-7(2)11-6-3-9-4-8(6,5-10)12-7;/h4-8,10,15,20,29H,9,11-14,16H2,1-3H3;5,10,13,18H,6-9H2,1-4H3;4,9,12,17,21H,5-8H2,1-3H3;2-8,10H,9,11H2,1H3;2,7,9,14,18,20H,3-6H2,1H3,(H,15,16,19);1,6,8,13,17-18,20H,2-5H2,(H,14,15,19);6,9-10H,3-5H2,1-2H3;1H4/t20-,24+;13-,17+;12-,16+;;9-,13+;8-,12+;6-,8+;/m111.111./s1
InChIKeyMHAVBQWJPAPSIC-MEVNMUHASA-N
XLogP6.12
TPSA576.31 Ų
H-Bond Donors15
H-Bond Acceptors42
Rotatable Bonds28
Heavy Atoms155
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002182.61
LogP ≤ 56.12
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze [(3aS,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-3a-yl]methanol;[(3aS,6aR)-2,2-dimethyl-5-[[4-methyl-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]methyl]-6,6a-dihydro-4H-[1,3]dioxolo[4,5-c]pyrrol-3a-yl]methanol;[(3aS,6aR)-2,2-dimethyl-5-[(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-6,6a-dihydro-4H-[1,3]dioxolo[4,5-c]pyrrol-3a-yl]methanol;(3aR,6aR)-2,2-dimethyl-5-[(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-3a-(methylsulfanylmethyl)-6,6a-dihydro-4H-[1,3]dioxolo[4,5-c]pyrrole;7-[[(3S,4R)-3,4-dihydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;7-[[(3R,4R)-3,4-dihydroxy-3-(methylsulfanylmethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;methane;4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-3a-yl]methanol;[(3aS,6aR)-2,2-dimethyl-5-[[4-methyl-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]methyl]-6,6a-dihydro-4H-[1,3]dioxolo[4,5-c]pyrrol-3a-yl]methanol;[(3aS,6aR)-2,2-dimethyl-5-[(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-6,6a-dihydro-4H-[1,3]dioxolo[4,5-c]pyrrol-3a-yl]methanol;(3aR,6aR)-2,2-dimethyl-5-[(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-3a-(methylsulfanylmethyl)-6,6a-dihydro-4H-[1,3]dioxolo[4,5-c]pyrrole;7-[[(3S,4R)-3,4-dihydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;7-[[(3R,4R)-3,4-dihydroxy-3-(methylsulfanylmethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;methane;4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbaldehyde?
The IUPAC name of [(3aS,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-3a-yl]methanol;[(3aS,6aR)-2,2-dimethyl-5-[[4-methyl-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]methyl]-6,6a-dihydro-4H-[1,3]dioxolo[4,5-c]pyrrol-3a-yl]methanol;[(3aS,6aR)-2,2-dimethyl-5-[(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-6,6a-dihydro-4H-[1,3]dioxolo[4,5-c]pyrrol-3a-yl]methanol;(3aR,6aR)-2,2-dimethyl-5-[(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-3a-(methylsulfanylmethyl)-6,6a-dihydro-4H-[1,3]dioxolo[4,5-c]pyrrole;7-[[(3S,4R)-3,4-dihydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;7-[[(3R,4R)-3,4-dihydroxy-3-(methylsulfanylmethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;methane;4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbaldehyde (CID 159564646) is [(3aS,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-3a-yl]methanol;[(3aS,6aR)-2,2-dimethyl-5-[[4-methyl-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]methyl]-6,6a-dihydro-4H-[1,3]dioxolo[4,5-c]pyrrol-3a-yl]methanol;[(3aS,6aR)-2,2-dimethyl-5-[(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-6,6a-dihydro-4H-[1,3]dioxolo[4,5-c]pyrrol-3a-yl]methanol;(3aR,6aR)-2,2-dimethyl-5-[(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-3a-(methylsulfanylmethyl)-6,6a-dihydro-4H-[1,3]dioxolo[4,5-c]pyrrole;7-[[(3S,4R)-3,4-dihydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;7-[[(3R,4R)-3,4-dihydroxy-3-(methylsulfanylmethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;methane;4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbaldehyde.
What is the SMILES notation for [(3aS,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-3a-yl]methanol;[(3aS,6aR)-2,2-dimethyl-5-[[4-methyl-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]methyl]-6,6a-dihydro-4H-[1,3]dioxolo[4,5-c]pyrrol-3a-yl]methanol;[(3aS,6aR)-2,2-dimethyl-5-[(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-6,6a-dihydro-4H-[1,3]dioxolo[4,5-c]pyrrol-3a-yl]methanol;(3aR,6aR)-2,2-dimethyl-5-[(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-3a-(methylsulfanylmethyl)-6,6a-dihydro-4H-[1,3]dioxolo[4,5-c]pyrrole;7-[[(3S,4R)-3,4-dihydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;7-[[(3R,4R)-3,4-dihydroxy-3-(methylsulfanylmethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;methane;4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbaldehyde?
The canonical SMILES for [(3aS,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-3a-yl]methanol;[(3aS,6aR)-2,2-dimethyl-5-[[4-methyl-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]methyl]-6,6a-dihydro-4H-[1,3]dioxolo[4,5-c]pyrrol-3a-yl]methanol;[(3aS,6aR)-2,2-dimethyl-5-[(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-6,6a-dihydro-4H-[1,3]dioxolo[4,5-c]pyrrol-3a-yl]methanol;(3aR,6aR)-2,2-dimethyl-5-[(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-3a-(methylsulfanylmethyl)-6,6a-dihydro-4H-[1,3]dioxolo[4,5-c]pyrrole;7-[[(3S,4R)-3,4-dihydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;7-[[(3R,4R)-3,4-dihydroxy-3-(methylsulfanylmethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;methane;4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbaldehyde is C.CC1(C)O[C@@H]2CNC[C@@]2(CO)O1.COc1ncnc2c(C=O)cn(COCc3ccccc3)c12.CSC[C@@]1(O)CN(Cc2c[nH]c3c(=O)[nH]cnc23)C[C@H]1O.CSC[C@@]12CN(Cc3c[nH]c4c(C)ncnc34)C[C@H]1OC(C)(C)O2.Cc1ncnc2c(CN3C[C@H]4OC(C)(C)O[C@]4(CO)C3)c[nH]c12.Cc1ncnc2c(CN3C[C@H]4OC(C)(C)O[C@]4(CO)C3)cn(COCc3ccccc3)c12.O=c1[nH]cnc2c(CN3C[C@@H](O)[C@@](O)(CO)C3)c[nH]c12.
What is the InChIKey of [(3aS,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-3a-yl]methanol;[(3aS,6aR)-2,2-dimethyl-5-[[4-methyl-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]methyl]-6,6a-dihydro-4H-[1,3]dioxolo[4,5-c]pyrrol-3a-yl]methanol;[(3aS,6aR)-2,2-dimethyl-5-[(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-6,6a-dihydro-4H-[1,3]dioxolo[4,5-c]pyrrol-3a-yl]methanol;(3aR,6aR)-2,2-dimethyl-5-[(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-3a-(methylsulfanylmethyl)-6,6a-dihydro-4H-[1,3]dioxolo[4,5-c]pyrrole;7-[[(3S,4R)-3,4-dihydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;7-[[(3R,4R)-3,4-dihydroxy-3-(methylsulfanylmethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;methane;4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbaldehyde?
The InChIKey is MHAVBQWJPAPSIC-MEVNMUHASA-N. The full InChI is InChI=1S/C24H30N4O4.C17H24N4O2S.C16H22N4O3.C16H15N3O3.C13H18N4O3S.C12H16N4O4.C8H15NO3.CH4/c1-17-22-21(26-15-25-17)19(10-28(22)16-30-12-18-7-5-4-6-8-18)9-27-11-20-24(13-27,14-29)32-23(2,3)31-20;1-11-14-15(20-10-19-11)12(5-18-14)6-21-7-13-17(8-21,9-24-4)23-16(2,3)22-13;1-10-13-14(19-9-18-10)11(4-17-13)5-20-6-12-16(7-20,8-21)23-15(2,3)22-12;1-21-16-15-14(17-10-18-16)13(8-20)7-19(15)11-22-9-12-5-3-2-4-6-12;1-21-6-13(20)5-17(4-9(13)18)3-8-2-14-11-10(8)15-7-16-12(11)19;17-5-12(20)4-16(3-8(12)18)2-7-1-13-10-9(7)14-6-15-11(10)19;1-7(2)11-6-3-9-4-8(6,5-10)12-7;/h4-8,10,15,20,29H,9,11-14,16H2,1-3H3;5,10,13,18H,6-9H2,1-4H3;4,9,12,17,21H,5-8H2,1-3H3;2-8,10H,9,11H2,1H3;2,7,9,14,18,20H,3-6H2,1H3,(H,15,16,19);1,6,8,13,17-18,20H,2-5H2,(H,14,15,19);6,9-10H,3-5H2,1-2H3;1H4/t20-,24+;13-,17+;12-,16+;;9-,13+;8-,12+;6-,8+;/m111.111./s1.
What are the key properties of [(3aS,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-3a-yl]methanol;[(3aS,6aR)-2,2-dimethyl-5-[[4-methyl-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]methyl]-6,6a-dihydro-4H-[1,3]dioxolo[4,5-c]pyrrol-3a-yl]methanol;[(3aS,6aR)-2,2-dimethyl-5-[(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-6,6a-dihydro-4H-[1,3]dioxolo[4,5-c]pyrrol-3a-yl]methanol;(3aR,6aR)-2,2-dimethyl-5-[(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-3a-(methylsulfanylmethyl)-6,6a-dihydro-4H-[1,3]dioxolo[4,5-c]pyrrole;7-[[(3S,4R)-3,4-dihydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;7-[[(3R,4R)-3,4-dihydroxy-3-(methylsulfanylmethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;methane;4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbaldehyde?
[(3aS,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-3a-yl]methanol;[(3aS,6aR)-2,2-dimethyl-5-[[4-methyl-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]methyl]-6,6a-dihydro-4H-[1,3]dioxolo[4,5-c]pyrrol-3a-yl]methanol;[(3aS,6aR)-2,2-dimethyl-5-[(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-6,6a-dihydro-4H-[1,3]dioxolo[4,5-c]pyrrol-3a-yl]methanol;(3aR,6aR)-2,2-dimethyl-5-[(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-3a-(methylsulfanylmethyl)-6,6a-dihydro-4H-[1,3]dioxolo[4,5-c]pyrrole;7-[[(3S,4R)-3,4-dihydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;7-[[(3R,4R)-3,4-dihydroxy-3-(methylsulfanylmethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;methane;4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbaldehyde has a molecular weight of 2182.61 g/mol, XLogP of 6.12, 28 rotatable bonds, 15 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-3a-yl]methanol;[(3aS,6aR)-2,2-dimethyl-5-[[4-methyl-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]methyl]-6,6a-dihydro-4H-[1,3]dioxolo[4,5-c]pyrrol-3a-yl]methanol;[(3aS,6aR)-2,2-dimethyl-5-[(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-6,6a-dihydro-4H-[1,3]dioxolo[4,5-c]pyrrol-3a-yl]methanol;(3aR,6aR)-2,2-dimethyl-5-[(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-3a-(methylsulfanylmethyl)-6,6a-dihydro-4H-[1,3]dioxolo[4,5-c]pyrrole;7-[[(3S,4R)-3,4-dihydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;7-[[(3R,4R)-3,4-dihydroxy-3-(methylsulfanylmethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;methane;4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbaldehyde is sourced from PubChem (CID 159564646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).