1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-methylidene-5-prop-1-ynylpyrimidin-4-one;5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-4-methylidene-1H-pyrimidine-2-thione;5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-4-methylidene-1H-pyrimidin-2-one;5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1-methyl-4-methylidenepyrimidine-2-thione;5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1-methyl-4-methylidenepyrimidin-2-one;5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1-(propylaminomethyl)pyrimidine-2,4-dione

C92H151N13O23P6S2 — CID 160831295

IUPAC1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-methylidene-5-prop-1-ynylpyrimidin-4-one;5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-4-methylidene-1H-pyrimidine-2-thione;5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-4-methylidene-1H-pyrimidin-2-one;5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1-methyl-4-methylidenepyrimidine-2-thione;5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1-methyl-4-methylidenepyrimidin-2-one;5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1-(propylaminomethyl)pyrimidine-2,4-dione
SMILESC=C1NC(=O)C(C#CC)=CN1[C@@H]1O[C@H](CCP(=C)(C)C)[C@@H](O)[C@H]1O.C=C1NC(=O)N(C)C=C1[C@@H]1O[C@H](CCP(=C)(C)C)[C@@H](O)[C@H]1O.C=C1NC(=O)NC=C1[C@@H]1O[C@H](CCP(=C)(C)C)[C@@H](O)[C@H]1O.C=C1NC(=S)N(C)C=C1[C@@H]1O[C@H](CCP(=C)(C)C)[C@@H](O)[C@H]1O.C=C1NC(=S)NC=C1[C@@H]1O[C@H](CCP(=C)(C)C)[C@@H](O)[C@H]1O.C=P(C)(C)CC[C@H]1O[C@@H](c2cn(CNCCC)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H30N3O5P.C17H25N2O4P.C15H25N2O4P.C15H25N2O3PS.C14H23N2O4P.C14H23N2O3PS/c1-5-7-18-10-20-9-11(16(23)19-17(20)24)15-14(22)13(21)12(25-15)6-8-26(2,3)4;1-6-7-12-10-19(11(2)18-16(12)22)17-15(21)14(20)13(23-17)8-9-24(3,4)5;1-9-10(8-17(2)15(20)16-9)14-13(19)12(18)11(21-14)6-7-22(3,4)5;1-9-10(8-17(2)15(22)16-9)14-13(19)12(18)11(20-14)6-7-21(3,4)5;1-8-9(7-15-14(19)16-8)13-12(18)11(17)10(20-13)5-6-21(2,3)4;1-8-9(7-15-14(21)16-8)13-12(18)11(17)10(19-13)5-6-20(2,3)4/h9,12-15,18,21-22H,2,5-8,10H2,1,3-4H3,(H,19,23,24);10,13-15,17,20-21H,2-3,8-9H2,1,4-5H3,(H,18,22);8,11-14,18-19H,1,3,6-7H2,2,4-5H3,(H,16,20);8,11-14,18-19H,1,3,6-7H2,2,4-5H3,(H,16,22);7,10-13,17-18H,1-2,5-6H2,3-4H3,(H2,15,16,19);7,10-13,17-18H,1-2,5-6H2,3-4H3,(H2,15,16,21)/t12-,13-,14-,15+;13-,14-,15-,17-;2*11-,12-,13-,14+;2*10-,11-,12-,13+/m111111/s1
InChIKeySGVJOWWOSWKXBO-DOAIZQHXSA-N
MW2057.27 g/mol
LogP2.25
Rot. Bonds28

About 1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-methylidene-5-prop-1-ynylpyrimidin-4-one;5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-4-methylidene-1H-pyrimidine-2-thione;5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-4-methylidene-1H-pyrimidin-2-one;5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1-methyl-4-methylidenepyrimidine-2-thione;5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1-methyl-4-methylidenepyrimidin-2-one;5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1-(propylaminomethyl)pyrimidine-2,4-dione

1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-methylidene-5-prop-1-ynylpyrimidin-4-one;5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-4-methylidene-1H-pyrimidine-2-thione;5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-4-methylidene-1H-pyrimidin-2-one;5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1-methyl-4-methylidenepyrimidine-2-thione;5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1-methyl-4-methylidenepyrimidin-2-one;5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1-(propylaminomethyl)pyrimidine-2,4-dione (PubChem CID 160831295) has the molecular formula C92H151N13O23P6S2 and a molecular weight of 2057.27 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-methylidene-5-prop-1-ynylpyrimidin-4-one;5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-4-methylidene-1H-pyrimidine-2-thione;5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-4-methylidene-1H-pyrimidin-2-one;5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1-methyl-4-methylidenepyrimidine-2-thione;5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1-methyl-4-methylidenepyrimidin-2-one;5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1-(propylaminomethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-methylidene-5-prop-1-ynylpyrimidin-4-one;5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-4-methylidene-1H-pyrimidine-2-thione;5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-4-methylidene-1H-pyrimidin-2-one;5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1-methyl-4-methylidenepyrimidine-2-thione;5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1-methyl-4-methylidenepyrimidin-2-one;5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1-(propylaminomethyl)pyrimidine-2,4-dione
PubChem CID160831295
Molecular FormulaC92H151N13O23P6S2
Molecular Weight2057.27 g/mol
Exact Mass2055.89
IUPAC Name1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-methylidene-5-prop-1-ynylpyrimidin-4-one;5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-4-methylidene-1H-pyrimidine-2-thione;5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-4-methylidene-1H-pyrimidin-2-one;5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1-methyl-4-methylidenepyrimidine-2-thione;5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1-methyl-4-methylidenepyrimidin-2-one;5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1-(propylaminomethyl)pyrimidine-2,4-dione
SMILESC=C1NC(=O)C(C#CC)=CN1[C@@H]1O[C@H](CCP(=C)(C)C)[C@@H](O)[C@H]1O.C=C1NC(=O)N(C)C=C1[C@@H]1O[C@H](CCP(=C)(C)C)[C@@H](O)[C@H]1O.C=C1NC(=O)NC=C1[C@@H]1O[C@H](CCP(=C)(C)C)[C@@H](O)[C@H]1O.C=C1NC(=S)N(C)C=C1[C@@H]1O[C@H](CCP(=C)(C)C)[C@@H](O)[C@H]1O.C=C1NC(=S)NC=C1[C@@H]1O[C@H](CCP(=C)(C)C)[C@@H](O)[C@H]1O.C=P(C)(C)CC[C@H]1O[C@@H](c2cn(CNCCC)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H30N3O5P.C17H25N2O4P.C15H25N2O4P.C15H25N2O3PS.C14H23N2O4P.C14H23N2O3PS/c1-5-7-18-10-20-9-11(16(23)19-17(20)24)15-14(22)13(21)12(25-15)6-8-26(2,3)4;1-6-7-12-10-19(11(2)18-16(12)22)17-15(21)14(20)13(23-17)8-9-24(3,4)5;1-9-10(8-17(2)15(20)16-9)14-13(19)12(18)11(21-14)6-7-22(3,4)5;1-9-10(8-17(2)15(22)16-9)14-13(19)12(18)11(20-14)6-7-21(3,4)5;1-8-9(7-15-14(19)16-8)13-12(18)11(17)10(20-13)5-6-21(2,3)4;1-8-9(7-15-14(21)16-8)13-12(18)11(17)10(19-13)5-6-20(2,3)4/h9,12-15,18,21-22H,2,5-8,10H2,1,3-4H3,(H,19,23,24);10,13-15,17,20-21H,2-3,8-9H2,1,4-5H3,(H,18,22);8,11-14,18-19H,1,3,6-7H2,2,4-5H3,(H,16,20);8,11-14,18-19H,1,3,6-7H2,2,4-5H3,(H,16,22);7,10-13,17-18H,1-2,5-6H2,3-4H3,(H2,15,16,19);7,10-13,17-18H,1-2,5-6H2,3-4H3,(H2,15,16,21)/t12-,13-,14-,15+;13-,14-,15-,17-;2*11-,12-,13-,14+;2*10-,11-,12-,13+/m111111/s1
InChIKeySGVJOWWOSWKXBO-DOAIZQHXSA-N
XLogP2.25
TPSA510.17 Ų
H-Bond Donors21
H-Bond Acceptors28
Rotatable Bonds28
Heavy Atoms136
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002057.27
LogP ≤ 52.25
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-methylidene-5-prop-1-ynylpyrimidin-4-one;5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-4-methylidene-1H-pyrimidine-2-thione;5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-4-methylidene-1H-pyrimidin-2-one;5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1-methyl-4-methylidenepyrimidine-2-thione;5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1-methyl-4-methylidenepyrimidin-2-one;5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1-(propylaminomethyl)pyrimidine-2,4-dione with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-methylidene-5-prop-1-ynylpyrimidin-4-one;5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-4-methylidene-1H-pyrimidine-2-thione;5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-4-methylidene-1H-pyrimidin-2-one;5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1-methyl-4-methylidenepyrimidine-2-thione;5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1-methyl-4-methylidenepyrimidin-2-one;5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1-(propylaminomethyl)pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-methylidene-5-prop-1-ynylpyrimidin-4-one;5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-4-methylidene-1H-pyrimidine-2-thione;5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-4-methylidene-1H-pyrimidin-2-one;5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1-methyl-4-methylidenepyrimidine-2-thione;5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1-methyl-4-methylidenepyrimidin-2-one;5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1-(propylaminomethyl)pyrimidine-2,4-dione (CID 160831295) is 1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-methylidene-5-prop-1-ynylpyrimidin-4-one;5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-4-methylidene-1H-pyrimidine-2-thione;5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-4-methylidene-1H-pyrimidin-2-one;5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1-methyl-4-methylidenepyrimidine-2-thione;5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1-methyl-4-methylidenepyrimidin-2-one;5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1-(propylaminomethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-methylidene-5-prop-1-ynylpyrimidin-4-one;5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-4-methylidene-1H-pyrimidine-2-thione;5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-4-methylidene-1H-pyrimidin-2-one;5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1-methyl-4-methylidenepyrimidine-2-thione;5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1-methyl-4-methylidenepyrimidin-2-one;5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1-(propylaminomethyl)pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-methylidene-5-prop-1-ynylpyrimidin-4-one;5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-4-methylidene-1H-pyrimidine-2-thione;5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-4-methylidene-1H-pyrimidin-2-one;5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1-methyl-4-methylidenepyrimidine-2-thione;5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1-methyl-4-methylidenepyrimidin-2-one;5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1-(propylaminomethyl)pyrimidine-2,4-dione is C=C1NC(=O)C(C#CC)=CN1[C@@H]1O[C@H](CCP(=C)(C)C)[C@@H](O)[C@H]1O.C=C1NC(=O)N(C)C=C1[C@@H]1O[C@H](CCP(=C)(C)C)[C@@H](O)[C@H]1O.C=C1NC(=O)NC=C1[C@@H]1O[C@H](CCP(=C)(C)C)[C@@H](O)[C@H]1O.C=C1NC(=S)N(C)C=C1[C@@H]1O[C@H](CCP(=C)(C)C)[C@@H](O)[C@H]1O.C=C1NC(=S)NC=C1[C@@H]1O[C@H](CCP(=C)(C)C)[C@@H](O)[C@H]1O.C=P(C)(C)CC[C@H]1O[C@@H](c2cn(CNCCC)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O.
What is the InChIKey of 1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-methylidene-5-prop-1-ynylpyrimidin-4-one;5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-4-methylidene-1H-pyrimidine-2-thione;5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-4-methylidene-1H-pyrimidin-2-one;5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1-methyl-4-methylidenepyrimidine-2-thione;5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1-methyl-4-methylidenepyrimidin-2-one;5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1-(propylaminomethyl)pyrimidine-2,4-dione?
The InChIKey is SGVJOWWOSWKXBO-DOAIZQHXSA-N. The full InChI is InChI=1S/C17H30N3O5P.C17H25N2O4P.C15H25N2O4P.C15H25N2O3PS.C14H23N2O4P.C14H23N2O3PS/c1-5-7-18-10-20-9-11(16(23)19-17(20)24)15-14(22)13(21)12(25-15)6-8-26(2,3)4;1-6-7-12-10-19(11(2)18-16(12)22)17-15(21)14(20)13(23-17)8-9-24(3,4)5;1-9-10(8-17(2)15(20)16-9)14-13(19)12(18)11(21-14)6-7-22(3,4)5;1-9-10(8-17(2)15(22)16-9)14-13(19)12(18)11(20-14)6-7-21(3,4)5;1-8-9(7-15-14(19)16-8)13-12(18)11(17)10(20-13)5-6-21(2,3)4;1-8-9(7-15-14(21)16-8)13-12(18)11(17)10(19-13)5-6-20(2,3)4/h9,12-15,18,21-22H,2,5-8,10H2,1,3-4H3,(H,19,23,24);10,13-15,17,20-21H,2-3,8-9H2,1,4-5H3,(H,18,22);8,11-14,18-19H,1,3,6-7H2,2,4-5H3,(H,16,20);8,11-14,18-19H,1,3,6-7H2,2,4-5H3,(H,16,22);7,10-13,17-18H,1-2,5-6H2,3-4H3,(H2,15,16,19);7,10-13,17-18H,1-2,5-6H2,3-4H3,(H2,15,16,21)/t12-,13-,14-,15+;13-,14-,15-,17-;2*11-,12-,13-,14+;2*10-,11-,12-,13+/m111111/s1.
What are the key properties of 1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-methylidene-5-prop-1-ynylpyrimidin-4-one;5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-4-methylidene-1H-pyrimidine-2-thione;5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-4-methylidene-1H-pyrimidin-2-one;5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1-methyl-4-methylidenepyrimidine-2-thione;5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1-methyl-4-methylidenepyrimidin-2-one;5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1-(propylaminomethyl)pyrimidine-2,4-dione?
1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-methylidene-5-prop-1-ynylpyrimidin-4-one;5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-4-methylidene-1H-pyrimidine-2-thione;5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-4-methylidene-1H-pyrimidin-2-one;5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1-methyl-4-methylidenepyrimidine-2-thione;5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1-methyl-4-methylidenepyrimidin-2-one;5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1-(propylaminomethyl)pyrimidine-2,4-dione has a molecular weight of 2057.27 g/mol, XLogP of 2.25, 28 rotatable bonds, 21 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-methylidene-5-prop-1-ynylpyrimidin-4-one;5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-4-methylidene-1H-pyrimidine-2-thione;5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-4-methylidene-1H-pyrimidin-2-one;5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1-methyl-4-methylidenepyrimidine-2-thione;5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1-methyl-4-methylidenepyrimidin-2-one;5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1-(propylaminomethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 160831295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).