disodium;[(2R,3S,4R,5R)-5-[6-amino-2-(6-cyanohex-1-ynyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate

C17H19N6Na2O7P — CID 10206962

IUPACdisodium;[(2R,3S,4R,5R)-5-[6-amino-2-(6-cyanohex-1-ynyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate
SMILESN#CCCCCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2n1.[Na+].[Na+]
InChIInChI=1S/C17H21N6O7P.2Na/c18-7-5-3-1-2-4-6-11-21-15(19)12-16(22-11)23(9-20-12)17-14(25)13(24)10(30-17)8-29-31(26,27)28;;/h9-10,13-14,17,24-25H,1-3,5,8H2,(H2,19,21,22)(H2,26,27,28);;/q;2*+1/p-2/t10-,13-,14-,17-;;/m1../s1
InChIKeyLWIBGTFMUSCKFM-XBLNUSFOSA-L
MW496.33 g/mol
LogP-7.68
Rot. Bonds7

About disodium;[(2R,3S,4R,5R)-5-[6-amino-2-(6-cyanohex-1-ynyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate

disodium;[(2R,3S,4R,5R)-5-[6-amino-2-(6-cyanohex-1-ynyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate (PubChem CID 10206962) has the molecular formula C17H19N6Na2O7P and a molecular weight of 496.33 g/mol. Its IUPAC name is disodium;[(2R,3S,4R,5R)-5-[6-amino-2-(6-cyanohex-1-ynyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate.

Molecular Properties

Compound Namedisodium;[(2R,3S,4R,5R)-5-[6-amino-2-(6-cyanohex-1-ynyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate
PubChem CID10206962
Molecular FormulaC17H19N6Na2O7P
Molecular Weight496.33 g/mol
Exact Mass496.08
IUPAC Namedisodium;[(2R,3S,4R,5R)-5-[6-amino-2-(6-cyanohex-1-ynyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate
SMILESN#CCCCCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2n1.[Na+].[Na+]
InChIInChI=1S/C17H21N6O7P.2Na/c18-7-5-3-1-2-4-6-11-21-15(19)12-16(22-11)23(9-20-12)17-14(25)13(24)10(30-17)8-29-31(26,27)28;;/h9-10,13-14,17,24-25H,1-3,5,8H2,(H2,19,21,22)(H2,26,27,28);;/q;2*+1/p-2/t10-,13-,14-,17-;;/m1../s1
InChIKeyLWIBGTFMUSCKFM-XBLNUSFOSA-L
XLogP-7.68
TPSA215.52 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.33
LogP ≤ 5-7.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

disodium;[(2R,3S,4R,5R)-5-(6-amino-2-oct-1-ynylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CID 10117739
[(2R,3S,4R,5R)-5-(6-amino-2-hex-1-ynylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 11192200
[(2R,3S,4R)-5-[6-amino-2-(2-phenylethynyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 46877350
(3R,4S,5R)-2-(6-amino-2-oct-1-ynylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 46875357
2-[[(2R,3S,4R,5R)-5-(6-amino-2-cyanopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid
CID 118478640
2-(6-amino-2-hex-1-ynylpurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol
CID 22016781
(2R,5S)-2-(6-amino-2-hex-1-ynylpurin-9-yl)-5-(ethylsulfanylmethyl)oxolane-3,4-diol
CID 69413722
[(2S,3S,4S,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CID 135827904
1-[[(2R,3S,4R,5R)-5-(6-amino-2-hex-1-ynylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-methylurea
CID 14999743
(2R,5R)-2-(6-amino-2-hex-1-ynylpurin-9-yl)-5-(azidomethyl)oxolane-3,4-diol
CID 91120128
[(2R,3S,4S,5S)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 42066898
[(2R,3R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 58761793

Frequently Asked Questions

What is the IUPAC name of disodium;[(2R,3S,4R,5R)-5-[6-amino-2-(6-cyanohex-1-ynyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate?
The IUPAC name of disodium;[(2R,3S,4R,5R)-5-[6-amino-2-(6-cyanohex-1-ynyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate (CID 10206962) is disodium;[(2R,3S,4R,5R)-5-[6-amino-2-(6-cyanohex-1-ynyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate.
What is the SMILES notation for disodium;[(2R,3S,4R,5R)-5-[6-amino-2-(6-cyanohex-1-ynyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate?
The canonical SMILES for disodium;[(2R,3S,4R,5R)-5-[6-amino-2-(6-cyanohex-1-ynyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate is N#CCCCCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2n1.[Na+].[Na+].
What is the InChIKey of disodium;[(2R,3S,4R,5R)-5-[6-amino-2-(6-cyanohex-1-ynyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate?
The InChIKey is LWIBGTFMUSCKFM-XBLNUSFOSA-L. The full InChI is InChI=1S/C17H21N6O7P.2Na/c18-7-5-3-1-2-4-6-11-21-15(19)12-16(22-11)23(9-20-12)17-14(25)13(24)10(30-17)8-29-31(26,27)28;;/h9-10,13-14,17,24-25H,1-3,5,8H2,(H2,19,21,22)(H2,26,27,28);;/q;2*+1/p-2/t10-,13-,14-,17-;;/m1../s1.
What are the key properties of disodium;[(2R,3S,4R,5R)-5-[6-amino-2-(6-cyanohex-1-ynyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate?
disodium;[(2R,3S,4R,5R)-5-[6-amino-2-(6-cyanohex-1-ynyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate has a molecular weight of 496.33 g/mol, XLogP of -7.68, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[(2R,3S,4R,5R)-5-[6-amino-2-(6-cyanohex-1-ynyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate is sourced from PubChem (CID 10206962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).