1-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-hydroxypropane-1,2,3-tricarboxylic acid

C16H19N5O11 — CID 87586409

IUPAC1-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESNc1ncnc2c1ncn2[C@]1(C(C(=O)O)C(O)(CC(=O)O)C(=O)O)O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H19N5O11/c17-11-7-12(19-3-18-11)21(4-20-7)16(10(26)8(25)5(2-22)32-16)9(13(27)28)15(31,14(29)30)1-6(23)24/h3-5,8-10,22,25-26,31H,1-2H2,(H,23,24)(H,27,28)(H,29,30)(H2,17,18,19)/t5-,8-,9?,10-,15?,16-/m1/s1
InChIKeyCCNSRSWXINQYOQ-WBJGXSJSSA-N
MW457.35 g/mol
LogP-3.83
Rot. Bonds8

About 1-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-hydroxypropane-1,2,3-tricarboxylic acid

1-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 87586409) has the molecular formula C16H19N5O11 and a molecular weight of 457.35 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name1-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID87586409
Molecular FormulaC16H19N5O11
Molecular Weight457.35 g/mol
Exact Mass457.11
IUPAC Name1-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESNc1ncnc2c1ncn2[C@]1(C(C(=O)O)C(O)(CC(=O)O)C(=O)O)O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H19N5O11/c17-11-7-12(19-3-18-11)21(4-20-7)16(10(26)8(25)5(2-22)32-16)9(13(27)28)15(31,14(29)30)1-6(23)24/h3-5,8-10,22,25-26,31H,1-2H2,(H,23,24)(H,27,28)(H,29,30)(H2,17,18,19)/t5-,8-,9?,10-,15?,16-/m1/s1
InChIKeyCCNSRSWXINQYOQ-WBJGXSJSSA-N
XLogP-3.83
TPSA271.67 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500457.35
LogP ≤ 5-3.83
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Analyze 1-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-hydroxypropane-1,2,3-tricarboxylic acid with MolForge

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Related Compounds

(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
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-[(1S)-1-phenylethyl]oxolane-3,4-diol
CID 70869379
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-5-(difluoromethyl)-2-(hydroxymethyl)-4-sulfanyloxolan-3-ol
CID 87534735
(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)oxolane-3,4-diol;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 134261786
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[1-(4-hydroxy-3-methoxyphenyl)ethyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 70869186
(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[tert-butyl(dimethyl)silyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 67570457
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[2-[tert-butyl(dimethyl)silyl]-2-hydroxyethyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 154429547
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-methoxyoxolane-3,4-diol
CID 68646354
(2R,3R,4R,5R)-2-[(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxane-3,4,5-triol
CID 139896147
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-[1-(1H-indol-3-yl)ethyl]oxolane-3,4-diol
CID 70869217
(2R,3R,4S,5R)-2-(1-adamantyl)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 68586747

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 1-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-hydroxypropane-1,2,3-tricarboxylic acid (CID 87586409) is 1-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 1-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 1-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-hydroxypropane-1,2,3-tricarboxylic acid is Nc1ncnc2c1ncn2[C@]1(C(C(=O)O)C(O)(CC(=O)O)C(=O)O)O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of 1-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is CCNSRSWXINQYOQ-WBJGXSJSSA-N. The full InChI is InChI=1S/C16H19N5O11/c17-11-7-12(19-3-18-11)21(4-20-7)16(10(26)8(25)5(2-22)32-16)9(13(27)28)15(31,14(29)30)1-6(23)24/h3-5,8-10,22,25-26,31H,1-2H2,(H,23,24)(H,27,28)(H,29,30)(H2,17,18,19)/t5-,8-,9?,10-,15?,16-/m1/s1.
What are the key properties of 1-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-hydroxypropane-1,2,3-tricarboxylic acid?
1-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 457.35 g/mol, XLogP of -3.83, 8 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 87586409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).