[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-[2-chloro-6-(cyclopentylamino)-5-methanimidoylpyrimidin-4-yl]azanium

C18H27ClN5O4+ — CID 142446188

IUPAC[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-[2-chloro-6-(cyclopentylamino)-5-methanimidoylpyrimidin-4-yl]azanium
SMILES[H]/N=C/c1c(NC2CCCC2)nc(Cl)nc1[NH2+][C@@H]1O[C@H](CO)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C18H26ClN5O4/c1-18(2)27-12-11(8-25)26-16(13(12)28-18)22-15-10(7-20)14(23-17(19)24-15)21-9-5-3-4-6-9/h7,9,11-13,16,20,25H,3-6,8H2,1-2H3,(H2,21,22,23,24)/p+1/b20-7+/t11-,12-,13-,16-/m1/s1
InChIKeyYVJGBCIJKFCOCJ-ZSDYBKDDSA-O
MW412.90 g/mol
LogP0.91
Rot. Bonds6

About [(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-[2-chloro-6-(cyclopentylamino)-5-methanimidoylpyrimidin-4-yl]azanium

[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-[2-chloro-6-(cyclopentylamino)-5-methanimidoylpyrimidin-4-yl]azanium (PubChem CID 142446188) has the molecular formula C18H27ClN5O4+ and a molecular weight of 412.90 g/mol. Its IUPAC name is [(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-[2-chloro-6-(cyclopentylamino)-5-methanimidoylpyrimidin-4-yl]azanium.

Molecular Properties

Compound Name[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-[2-chloro-6-(cyclopentylamino)-5-methanimidoylpyrimidin-4-yl]azanium
PubChem CID142446188
Molecular FormulaC18H27ClN5O4+
Molecular Weight412.90 g/mol
Exact Mass412.17
IUPAC Name[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-[2-chloro-6-(cyclopentylamino)-5-methanimidoylpyrimidin-4-yl]azanium
SMILES[H]/N=C/c1c(NC2CCCC2)nc(Cl)nc1[NH2+][C@@H]1O[C@H](CO)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C18H26ClN5O4/c1-18(2)27-12-11(8-25)26-16(13(12)28-18)22-15-10(7-20)14(23-17(19)24-15)21-9-5-3-4-6-9/h7,9,11-13,16,20,25H,3-6,8H2,1-2H3,(H2,21,22,23,24)/p+1/b20-7+/t11-,12-,13-,16-/m1/s1
InChIKeyYVJGBCIJKFCOCJ-ZSDYBKDDSA-O
XLogP0.91
TPSA126.19 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.90
LogP ≤ 50.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-[2-chloro-6-(cyclopentylamino)-5-methanimidoylpyrimidin-4-yl]azanium with MolForge

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Related Compounds

[(3aR,4R,6R,6aR)-4-[6-chloro-4-(cyclopropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 171158878
[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-[(3aS,4R,6S,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]azanium
CID 11876317
2-chloro-4-N-cyclohexyl-6-methanimidoyl-5-N-methylpyrimidine-4,5-diamine
CID 145224442
[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[(2,4,6-trichloropyrimido[5,4-d]pyrimidin-8-yl)amino]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 14444243
2-chloro-5-methanimidoyl-6-methyl-N-(oxan-2-yl)pyrimidin-4-amine
CID 143794618
[(3aR,4R,6R,6aR)-4-[2-chloro-6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 20592053
[(3aR,4R,6R,6aR)-4-[(8-amino-2-chloropyrimido[5,4-d]pyrimidin-4-yl)amino]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 14444288
[4-[[2-chloro-6-(cyclopentylamino)-5-methanimidoylpyrimidin-4-yl]amino]-4-methoxybutoxy]methylphosphonous acid;2-methylpropan-2-ol
CID 142446145
(2S,3S,4S,5R)-2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 6604903
2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 1547
[(3aR,4R,6R,6aR)-4-[2-chloro-4-(cyclopentylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 162017909
[(4R)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 123304821

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-[2-chloro-6-(cyclopentylamino)-5-methanimidoylpyrimidin-4-yl]azanium?
The IUPAC name of [(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-[2-chloro-6-(cyclopentylamino)-5-methanimidoylpyrimidin-4-yl]azanium (CID 142446188) is [(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-[2-chloro-6-(cyclopentylamino)-5-methanimidoylpyrimidin-4-yl]azanium.
What is the SMILES notation for [(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-[2-chloro-6-(cyclopentylamino)-5-methanimidoylpyrimidin-4-yl]azanium?
The canonical SMILES for [(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-[2-chloro-6-(cyclopentylamino)-5-methanimidoylpyrimidin-4-yl]azanium is [H]/N=C/c1c(NC2CCCC2)nc(Cl)nc1[NH2+][C@@H]1O[C@H](CO)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of [(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-[2-chloro-6-(cyclopentylamino)-5-methanimidoylpyrimidin-4-yl]azanium?
The InChIKey is YVJGBCIJKFCOCJ-ZSDYBKDDSA-O. The full InChI is InChI=1S/C18H26ClN5O4/c1-18(2)27-12-11(8-25)26-16(13(12)28-18)22-15-10(7-20)14(23-17(19)24-15)21-9-5-3-4-6-9/h7,9,11-13,16,20,25H,3-6,8H2,1-2H3,(H2,21,22,23,24)/p+1/b20-7+/t11-,12-,13-,16-/m1/s1.
What are the key properties of [(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-[2-chloro-6-(cyclopentylamino)-5-methanimidoylpyrimidin-4-yl]azanium?
[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-[2-chloro-6-(cyclopentylamino)-5-methanimidoylpyrimidin-4-yl]azanium has a molecular weight of 412.90 g/mol, XLogP of 0.91, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-[2-chloro-6-(cyclopentylamino)-5-methanimidoylpyrimidin-4-yl]azanium is sourced from PubChem (CID 142446188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).