(2S,3R,4S,5R)-5-(5-aminopent-3-ynyl)-2-(6-aminopurin-9-yl)-2-(methylamino)oxolane-3,4-diol

C15H21N7O3 — CID 67761179

IUPAC(2S,3R,4S,5R)-5-(5-aminopent-3-ynyl)-2-(6-aminopurin-9-yl)-2-(methylamino)oxolane-3,4-diol
SMILESCN[C@@]1(n2cnc3c(N)ncnc32)O[C@H](CCC#CCN)[C@@H](O)[C@H]1O
InChIInChI=1S/C15H21N7O3/c1-18-15(22-8-21-10-13(17)19-7-20-14(10)22)12(24)11(23)9(25-15)5-3-2-4-6-16/h7-9,11-12,18,23-24H,3,5-6,16H2,1H3,(H2,17,19,20)/t9-,11-,12-,15+/m1/s1
InChIKeyUXVGOGMNGBCVNH-CGEWXTDFSA-N
MW347.38 g/mol
LogP-1.90
Rot. Bonds4

About (2S,3R,4S,5R)-5-(5-aminopent-3-ynyl)-2-(6-aminopurin-9-yl)-2-(methylamino)oxolane-3,4-diol

(2S,3R,4S,5R)-5-(5-aminopent-3-ynyl)-2-(6-aminopurin-9-yl)-2-(methylamino)oxolane-3,4-diol (PubChem CID 67761179) has the molecular formula C15H21N7O3 and a molecular weight of 347.38 g/mol. Its IUPAC name is (2S,3R,4S,5R)-5-(5-aminopent-3-ynyl)-2-(6-aminopurin-9-yl)-2-(methylamino)oxolane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4S,5R)-5-(5-aminopent-3-ynyl)-2-(6-aminopurin-9-yl)-2-(methylamino)oxolane-3,4-diol
PubChem CID67761179
Molecular FormulaC15H21N7O3
Molecular Weight347.38 g/mol
Exact Mass347.17
IUPAC Name(2S,3R,4S,5R)-5-(5-aminopent-3-ynyl)-2-(6-aminopurin-9-yl)-2-(methylamino)oxolane-3,4-diol
SMILESCN[C@@]1(n2cnc3c(N)ncnc32)O[C@H](CCC#CCN)[C@@H](O)[C@H]1O
InChIInChI=1S/C15H21N7O3/c1-18-15(22-8-21-10-13(17)19-7-20-14(10)22)12(24)11(23)9(25-15)5-3-2-4-6-16/h7-9,11-12,18,23-24H,3,5-6,16H2,1H3,(H2,17,19,20)/t9-,11-,12-,15+/m1/s1
InChIKeyUXVGOGMNGBCVNH-CGEWXTDFSA-N
XLogP-1.90
TPSA157.36 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 5-1.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,4R,5R)-2-amino-5-(5-aminopent-3-ynyl)-2-(6-aminopurin-9-yl)-3-methyloxolane-3,4-diol
CID 70367470
(2S,3R,4S,5R)-2-(3-aminopropylamino)-2-(6-aminopurin-9-yl)-5-methyloxolane-3,4-diol
CID 139993317
(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-methyloxolane-3,4-diol
CID 126731683
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-methoxyoxolane-3,4-diol
CID 68646354
(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[[(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-chloromethyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 154422167
N-[(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-3-carboxamide
CID 67710729
(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[tert-butyl(dimethyl)silyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 67570457
(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-[(2-methyl-3,4-dihydro-2H-chromen-3-yl)amino]oxolane-3,4-diol
CID 70400620
(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-[[(2S,3S)-2-methyl-3,4-dihydro-2H-chromen-3-yl]amino]oxolane-3,4-diol
CID 70401829
(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)-5-methyloxolan-3-ol
CID 58142645
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-(2-triethylsilylethynyl)oxolane-3,4-diol
CID 70147031
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-(3-methylbutyl)oxolane-3,4-diol
CID 67124950

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-5-(5-aminopent-3-ynyl)-2-(6-aminopurin-9-yl)-2-(methylamino)oxolane-3,4-diol?
The IUPAC name of (2S,3R,4S,5R)-5-(5-aminopent-3-ynyl)-2-(6-aminopurin-9-yl)-2-(methylamino)oxolane-3,4-diol (CID 67761179) is (2S,3R,4S,5R)-5-(5-aminopent-3-ynyl)-2-(6-aminopurin-9-yl)-2-(methylamino)oxolane-3,4-diol.
What is the SMILES notation for (2S,3R,4S,5R)-5-(5-aminopent-3-ynyl)-2-(6-aminopurin-9-yl)-2-(methylamino)oxolane-3,4-diol?
The canonical SMILES for (2S,3R,4S,5R)-5-(5-aminopent-3-ynyl)-2-(6-aminopurin-9-yl)-2-(methylamino)oxolane-3,4-diol is CN[C@@]1(n2cnc3c(N)ncnc32)O[C@H](CCC#CCN)[C@@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4S,5R)-5-(5-aminopent-3-ynyl)-2-(6-aminopurin-9-yl)-2-(methylamino)oxolane-3,4-diol?
The InChIKey is UXVGOGMNGBCVNH-CGEWXTDFSA-N. The full InChI is InChI=1S/C15H21N7O3/c1-18-15(22-8-21-10-13(17)19-7-20-14(10)22)12(24)11(23)9(25-15)5-3-2-4-6-16/h7-9,11-12,18,23-24H,3,5-6,16H2,1H3,(H2,17,19,20)/t9-,11-,12-,15+/m1/s1.
What are the key properties of (2S,3R,4S,5R)-5-(5-aminopent-3-ynyl)-2-(6-aminopurin-9-yl)-2-(methylamino)oxolane-3,4-diol?
(2S,3R,4S,5R)-5-(5-aminopent-3-ynyl)-2-(6-aminopurin-9-yl)-2-(methylamino)oxolane-3,4-diol has a molecular weight of 347.38 g/mol, XLogP of -1.90, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R)-5-(5-aminopent-3-ynyl)-2-(6-aminopurin-9-yl)-2-(methylamino)oxolane-3,4-diol is sourced from PubChem (CID 67761179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).