(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;2-hydroxypropane-1,2,3-tricarboxylic acid

C16H21N5O11 — CID 134261786

IUPAC(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C10H13N5O4.C6H8O7/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10;7-3(8)1-6(13,5(11)12)2-4(9)10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t4-,6-,7-,10-;/m1./s1
InChIKeyVFGXCCHRFYGKGT-MCDZGGTQSA-N
MW459.37 g/mol
LogP-3.23
Rot. Bonds7

About (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;2-hydroxypropane-1,2,3-tricarboxylic acid

(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 134261786) has the molecular formula C16H21N5O11 and a molecular weight of 459.37 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID134261786
Molecular FormulaC16H21N5O11
Molecular Weight459.37 g/mol
Exact Mass459.12
IUPAC Name(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C10H13N5O4.C6H8O7/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10;7-3(8)1-6(13,5(11)12)2-4(9)10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t4-,6-,7-,10-;/m1./s1
InChIKeyVFGXCCHRFYGKGT-MCDZGGTQSA-N
XLogP-3.23
TPSA271.67 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500459.37
LogP ≤ 5-3.23
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

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Related Compounds

(2S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 163837057
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 191
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 23279550
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolane-3,4-diol
CID 123223819
(2R,3R,4S,5R)-2-(6-(15N)azanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11129405
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;chromium
CID 87862906
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;hydrochloride
CID 18755237
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphane
CID 158226828
(2R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;hydrochloride
CID 68808455
tris((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol);phosphoric acid
CID 21120502
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol azide
CID 89464553
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 87912639

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 134261786) is (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;2-hydroxypropane-1,2,3-tricarboxylic acid is Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is VFGXCCHRFYGKGT-MCDZGGTQSA-N. The full InChI is InChI=1S/C10H13N5O4.C6H8O7/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10;7-3(8)1-6(13,5(11)12)2-4(9)10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t4-,6-,7-,10-;/m1./s1.
What are the key properties of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;2-hydroxypropane-1,2,3-tricarboxylic acid?
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 459.37 g/mol, XLogP of -3.23, 7 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 134261786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).