(2R,3R,4S,5R)-2-[8-ethynyl-6-(methoxyamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C13H15N5O5 — CID 20810144

IUPAC(2R,3R,4S,5R)-2-[8-ethynyl-6-(methoxyamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESC#Cc1nc2c(NOC)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H15N5O5/c1-3-7-16-8-11(17-22-2)14-5-15-12(8)18(7)13-10(21)9(20)6(4-19)23-13/h1,5-6,9-10,13,19-21H,4H2,2H3,(H,14,15,17)/t6-,9-,10-,13-/m1/s1
InChIKeyJEURXSPNVOEYTM-ZRFIDHNTSA-N
MW321.29 g/mol
LogP-1.61
Rot. Bonds4

About (2R,3R,4S,5R)-2-[8-ethynyl-6-(methoxyamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[8-ethynyl-6-(methoxyamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 20810144) has the molecular formula C13H15N5O5 and a molecular weight of 321.29 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[8-ethynyl-6-(methoxyamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[8-ethynyl-6-(methoxyamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID20810144
Molecular FormulaC13H15N5O5
Molecular Weight321.29 g/mol
Exact Mass321.11
IUPAC Name(2R,3R,4S,5R)-2-[8-ethynyl-6-(methoxyamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESC#Cc1nc2c(NOC)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H15N5O5/c1-3-7-16-8-11(17-22-2)14-5-15-12(8)18(7)13-10(21)9(20)6(4-19)23-13/h1,5-6,9-10,13,19-21H,4H2,2H3,(H,14,15,17)/t6-,9-,10-,13-/m1/s1
InChIKeyJEURXSPNVOEYTM-ZRFIDHNTSA-N
XLogP-1.61
TPSA134.78 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.29
LogP ≤ 5-1.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(2R,5R)-2-[6-amino-8-(3-methylbut-1-ynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 70037418
(3R,4S,5R)-2-(6,8-dimethylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59070010
(2R,3R,4S,5R)-2-[8-bromo-6-(butylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 57028284
(2R,3R,4S,5R)-2-(6-amino-8-octa-1,7-diynylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 175676889
methyl 6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-8-carboxylate
CID 70580539
(2R,3R,4S,5R)-2-[6-(butylamino)-8-methylsulfanylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 54153923
(2S,3S,4R,5S)-2-(6-amino-8-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 43811134
(2R,3R,4S,5R)-2-[6-amino-8-(ethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10403118
(2R,3R,4S,5R)-2-[6-amino-8-[2-(4-methylphenyl)ethynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 24877943
(2R,3R,4S,5R)-2-[6,8-bis(methylsulfanyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 57292200
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(3-methylanilino)-8-(3-methylphenyl)purin-9-yl]oxolane-3,4-diol
CID 175676804
(2R,3R,4S,5R)-2-(6-amino-8-oct-1-ynylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 15119234

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[8-ethynyl-6-(methoxyamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[8-ethynyl-6-(methoxyamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 20810144) is (2R,3R,4S,5R)-2-[8-ethynyl-6-(methoxyamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[8-ethynyl-6-(methoxyamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[8-ethynyl-6-(methoxyamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is C#Cc1nc2c(NOC)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[8-ethynyl-6-(methoxyamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is JEURXSPNVOEYTM-ZRFIDHNTSA-N. The full InChI is InChI=1S/C13H15N5O5/c1-3-7-16-8-11(17-22-2)14-5-15-12(8)18(7)13-10(21)9(20)6(4-19)23-13/h1,5-6,9-10,13,19-21H,4H2,2H3,(H,14,15,17)/t6-,9-,10-,13-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[8-ethynyl-6-(methoxyamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[8-ethynyl-6-(methoxyamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 321.29 g/mol, XLogP of -1.61, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[8-ethynyl-6-(methoxyamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 20810144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).