(2R,3R,5R)-5-(2-aminopurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol

C12H13N5O4 — CID 156627054

IUPAC(2R,3R,5R)-5-(2-aminopurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol
SMILESC#C[C@]1(CO)O[C@@H](n2cnc3cnc(N)nc32)C(O)[C@H]1O
InChIInChI=1S/C12H13N5O4/c1-2-12(4-18)8(20)7(19)10(21-12)17-5-15-6-3-14-11(13)16-9(6)17/h1,3,5,7-8,10,18-20H,4H2,(H2,13,14,16)/t7?,8-,10-,12-/m1/s1
InChIKeyFXPRCOHDCJRPAR-GEYFKDNZSA-N
MW291.27 g/mol
LogP-1.98
Rot. Bonds2

About (2R,3R,5R)-5-(2-aminopurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,5R)-5-(2-aminopurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 156627054) has the molecular formula C12H13N5O4 and a molecular weight of 291.27 g/mol. Its IUPAC name is (2R,3R,5R)-5-(2-aminopurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,5R)-5-(2-aminopurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol
PubChem CID156627054
Molecular FormulaC12H13N5O4
Molecular Weight291.27 g/mol
Exact Mass291.10
IUPAC Name(2R,3R,5R)-5-(2-aminopurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol
SMILESC#C[C@]1(CO)O[C@@H](n2cnc3cnc(N)nc32)C(O)[C@H]1O
InChIInChI=1S/C12H13N5O4/c1-2-12(4-18)8(20)7(19)10(21-12)17-5-15-6-3-14-11(13)16-9(6)17/h1,3,5,7-8,10,18-20H,4H2,(H2,13,14,16)/t7?,8-,10-,12-/m1/s1
InChIKeyFXPRCOHDCJRPAR-GEYFKDNZSA-N
XLogP-1.98
TPSA139.54 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 5-1.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2R,3R,5R)-5-(2-aminopurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol with MolForge

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Related Compounds

(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol
CID 21147838
(2R,3S,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol
CID 142617659
5-(2-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 19934353
4-amino-1-[5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 22677587
[2-(2-aminopurin-9-yl)-3-(hydroxymethyl)cyclopropyl]methanol
CID 57158718
(2R,4S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolane-3-carbonitrile
CID 137196659
(2R,3R,4S,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile
CID 175677766
(2R,3S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2-ethynyl-2-(hydroxymethyl)-4-(trifluoromethyl)oxolan-3-ol
CID 129212163
(2R,5R)-5-(2-aminopurin-9-yl)-4-ethynyl-4-fluoro-2-[(1S)-1-hydroxyethyl]oxolan-3-ol
CID 145393388
(2R,3S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-ethenyl-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol
CID 129212153
(2R,5R)-2-(2,6-diaminopurin-9-yl)-5-ethyl-5-ethynyl-4-methyloxolan-3-ol;9-[(2R,5R)-5-ethyl-5-ethynyl-4-methyloxolan-2-yl]purine-2,6-diamine;methane
CID 160922083
2-(6-aminopurin-9-yl)-5-ethyl-5-ethynyl-4-methyloxolan-3-ol
CID 21345095

Frequently Asked Questions

What is the IUPAC name of (2R,3R,5R)-5-(2-aminopurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,5R)-5-(2-aminopurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol (CID 156627054) is (2R,3R,5R)-5-(2-aminopurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,5R)-5-(2-aminopurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,5R)-5-(2-aminopurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol is C#C[C@]1(CO)O[C@@H](n2cnc3cnc(N)nc32)C(O)[C@H]1O.
What is the InChIKey of (2R,3R,5R)-5-(2-aminopurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is FXPRCOHDCJRPAR-GEYFKDNZSA-N. The full InChI is InChI=1S/C12H13N5O4/c1-2-12(4-18)8(20)7(19)10(21-12)17-5-15-6-3-14-11(13)16-9(6)17/h1,3,5,7-8,10,18-20H,4H2,(H2,13,14,16)/t7?,8-,10-,12-/m1/s1.
What are the key properties of (2R,3R,5R)-5-(2-aminopurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,5R)-5-(2-aminopurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 291.27 g/mol, XLogP of -1.98, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,5R)-5-(2-aminopurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 156627054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).