(3S,4S,5R)-2-(6-amino-7H-purin-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid

C10H22N5O16P3 — CID 23624109

IUPAC(3S,4S,5R)-2-(6-amino-7H-purin-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid
SMILESNc1nc(C2O[C@H](CO)[C@@H](O)[C@@H]2O)nc2nc[nH]c12.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O
InChIInChI=1S/C10H13N5O4.3H3O4P/c11-8-4-9(13-2-12-4)15-10(14-8)7-6(18)5(17)3(1-16)19-7;3*1-5(2,3)4/h2-3,5-7,16-18H,1H2,(H3,11,12,13,14,15);3*(H3,1,2,3,4)/t3-,5-,6+,7?;;;/m1.../s1
InChIKeySOTXERMXMVSBHR-WDDGVDFKSA-N
MW561.23 g/mol
LogP-4.70
Rot. Bonds2

About (3S,4S,5R)-2-(6-amino-7H-purin-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid

(3S,4S,5R)-2-(6-amino-7H-purin-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid (PubChem CID 23624109) has the molecular formula C10H22N5O16P3 and a molecular weight of 561.23 g/mol. Its IUPAC name is (3S,4S,5R)-2-(6-amino-7H-purin-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid.

Molecular Properties

Compound Name(3S,4S,5R)-2-(6-amino-7H-purin-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid
PubChem CID23624109
Molecular FormulaC10H22N5O16P3
Molecular Weight561.23 g/mol
Exact Mass561.03
IUPAC Name(3S,4S,5R)-2-(6-amino-7H-purin-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid
SMILESNc1nc(C2O[C@H](CO)[C@@H](O)[C@@H]2O)nc2nc[nH]c12.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O
InChIInChI=1S/C10H13N5O4.3H3O4P/c11-8-4-9(13-2-12-4)15-10(14-8)7-6(18)5(17)3(1-16)19-7;3*1-5(2,3)4/h2-3,5-7,16-18H,1H2,(H3,11,12,13,14,15);3*(H3,1,2,3,4)/t3-,5-,6+,7?;;;/m1.../s1
InChIKeySOTXERMXMVSBHR-WDDGVDFKSA-N
XLogP-4.70
TPSA383.68 Ų
H-Bond Donors14
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500561.23
LogP ≤ 5-4.70
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,4S,5S)-2-(6-amino-7H-purin-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 54431924
(2R,3R,4R)-5-(6-amino-7H-purin-2-yl)-3-fluoro-2-(hydroxymethyl)oxolane-3,4-diol
CID 54511649
[(2S)-5-(6-amino-7H-purin-2-yl)oxolan-2-yl]methanol
CID 67674547
(2R,3S,4S,5S)-2-(6-amino-7H-purin-2-yl)-5-(hydroxymethyl)thiolane-3,4-diol
CID 70152310
8-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,7-dihydropurin-6-one
CID 173317986
(3R,4S,5R)-2-[(2-amino-7H-purin-6-yl)oxy]-5-(hydroxymethyl)oxolane-3,4-diol
CID 70268377
[[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-(6-oxo-1,7-dihydropurin-2-yl)amino]phosphonic acid
CID 137191377
2-amino-1,7-dihydropurin-6-one;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid
CID 172838273
(3R,4S,5R)-2-(4-amino-5-nitropyrimidin-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 154315682
(2R,3S,4R,5S)-2-(hydroxymethyl)-5-(4-methyl-1H-imidazol-5-yl)oxolane-3,4-diol
CID 135522006
(2R,3R,4S,5R)-5-(6-amino-2-chloro-7H-purin-3-ium-3-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 58623724
(2R,3R,4S,5S)-4-fluoro-2-(hydroxymethyl)-5-(7H-purin-2-yl)oxolan-3-ol
CID 141159197

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-2-(6-amino-7H-purin-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid?
The IUPAC name of (3S,4S,5R)-2-(6-amino-7H-purin-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid (CID 23624109) is (3S,4S,5R)-2-(6-amino-7H-purin-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid.
What is the SMILES notation for (3S,4S,5R)-2-(6-amino-7H-purin-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid?
The canonical SMILES for (3S,4S,5R)-2-(6-amino-7H-purin-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid is Nc1nc(C2O[C@H](CO)[C@@H](O)[C@@H]2O)nc2nc[nH]c12.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O.
What is the InChIKey of (3S,4S,5R)-2-(6-amino-7H-purin-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid?
The InChIKey is SOTXERMXMVSBHR-WDDGVDFKSA-N. The full InChI is InChI=1S/C10H13N5O4.3H3O4P/c11-8-4-9(13-2-12-4)15-10(14-8)7-6(18)5(17)3(1-16)19-7;3*1-5(2,3)4/h2-3,5-7,16-18H,1H2,(H3,11,12,13,14,15);3*(H3,1,2,3,4)/t3-,5-,6+,7?;;;/m1.../s1.
What are the key properties of (3S,4S,5R)-2-(6-amino-7H-purin-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid?
(3S,4S,5R)-2-(6-amino-7H-purin-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid has a molecular weight of 561.23 g/mol, XLogP of -4.70, 2 rotatable bonds, 14 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-2-(6-amino-7H-purin-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid is sourced from PubChem (CID 23624109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).