2-[2-amino-2-(carboxymethyl)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-5-yl]acetic acid

C14H19N5O9 — CID 175433870

IUPAC2-[2-amino-2-(carboxymethyl)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-5-yl]acetic acid
SMILESNC1(CC(=O)O)N=C2N([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C=NC2(CC(=O)O)C(=O)N1
InChIInChI=1S/C14H19N5O9/c15-14(2-7(23)24)17-11-13(1-6(21)22,12(27)18-14)16-4-19(11)10-9(26)8(25)5(3-20)28-10/h4-5,8-10,20,25-26H,1-3,15H2,(H,18,27)(H,21,22)(H,23,24)/t5-,8-,9-,10-,13?,14?/m1/s1
InChIKeyZCHCQIQEALOQQD-QNGVPNNYSA-N
MW401.33 g/mol
LogP-4.40
Rot. Bonds6

About 2-[2-amino-2-(carboxymethyl)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-5-yl]acetic acid

2-[2-amino-2-(carboxymethyl)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-5-yl]acetic acid (PubChem CID 175433870) has the molecular formula C14H19N5O9 and a molecular weight of 401.33 g/mol. Its IUPAC name is 2-[2-amino-2-(carboxymethyl)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-amino-2-(carboxymethyl)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-5-yl]acetic acid
PubChem CID175433870
Molecular FormulaC14H19N5O9
Molecular Weight401.33 g/mol
Exact Mass401.12
IUPAC Name2-[2-amino-2-(carboxymethyl)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-5-yl]acetic acid
SMILESNC1(CC(=O)O)N=C2N([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C=NC2(CC(=O)O)C(=O)N1
InChIInChI=1S/C14H19N5O9/c15-14(2-7(23)24)17-11-13(1-6(21)22,12(27)18-14)16-4-19(11)10-9(26)8(25)5(3-20)28-10/h4-5,8-10,20,25-26H,1-3,15H2,(H,18,27)(H,21,22)(H,23,24)/t5-,8-,9-,10-,13?,14?/m1/s1
InChIKeyZCHCQIQEALOQQD-QNGVPNNYSA-N
XLogP-4.40
TPSA227.60 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500401.33
LogP ≤ 5-4.40
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Analyze 2-[2-amino-2-(carboxymethyl)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-5-yl]acetic acid with MolForge

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Related Compounds

2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,5-dimethyl-1H-purin-6-one
CID 175490734
2,5-diamino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-one
CID 56986147
(2R,3R,4S,5R)-2-(5,6-diamino-2H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 67350682
6-amino-6-(3,5-dichlorobenzoyl)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidin-2-one
CID 152770420
6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(pyridine-3-carbonyl)-1H-pyrimidin-2-one;2,2,2-trifluoroacetic acid
CID 158538378
6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2-phenylacetyl)-1H-pyrimidin-2-one
CID 154342088
2-methoxyethyl 6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1H-pyrimidine-6-carboxylate
CID 152770020
6-amino-6-(3-chlorobenzoyl)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-1H-pyrimidin-2-one
CID 162240222
2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-1,2,4-triazol-3-one
CID 135813144
2-amino-9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-purin-6-one
CID 91668485
1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one
CID 159440392
6-amino-3-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,4-dihydro-1,3,5-triazin-2-one
CID 71300405

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-2-(carboxymethyl)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-5-yl]acetic acid?
The IUPAC name of 2-[2-amino-2-(carboxymethyl)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-5-yl]acetic acid (CID 175433870) is 2-[2-amino-2-(carboxymethyl)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-amino-2-(carboxymethyl)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-5-yl]acetic acid?
The canonical SMILES for 2-[2-amino-2-(carboxymethyl)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-5-yl]acetic acid is NC1(CC(=O)O)N=C2N([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C=NC2(CC(=O)O)C(=O)N1.
What is the InChIKey of 2-[2-amino-2-(carboxymethyl)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-5-yl]acetic acid?
The InChIKey is ZCHCQIQEALOQQD-QNGVPNNYSA-N. The full InChI is InChI=1S/C14H19N5O9/c15-14(2-7(23)24)17-11-13(1-6(21)22,12(27)18-14)16-4-19(11)10-9(26)8(25)5(3-20)28-10/h4-5,8-10,20,25-26H,1-3,15H2,(H,18,27)(H,21,22)(H,23,24)/t5-,8-,9-,10-,13?,14?/m1/s1.
What are the key properties of 2-[2-amino-2-(carboxymethyl)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-5-yl]acetic acid?
2-[2-amino-2-(carboxymethyl)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-5-yl]acetic acid has a molecular weight of 401.33 g/mol, XLogP of -4.40, 6 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-2-(carboxymethyl)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-5-yl]acetic acid is sourced from PubChem (CID 175433870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).