2-[2-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-2-oxoethyl]butanedioic acid

C16H19N5O11 — CID 175032512

IUPAC2-[2-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-2-oxoethyl]butanedioic acid
SMILESNc1nc2c(ncn2[C@@H]2O[C@H](COC(=O)C(O)C(CC(=O)O)C(=O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C16H19N5O11/c17-16-19-11-7(12(27)20-16)18-3-21(11)13-10(26)9(25)5(32-13)2-31-15(30)8(24)4(14(28)29)1-6(22)23/h3-5,8-10,13,24-26H,1-2H2,(H,22,23)(H,28,29)(H3,17,19,20,27)/t4?,5-,8?,9-,10-,13-/m1/s1
InChIKeyVGXLTSURCWWOLA-JKXHVRNLSA-N
MW457.35 g/mol
LogP-3.60
Rot. Bonds8

About 2-[2-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-2-oxoethyl]butanedioic acid

2-[2-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-2-oxoethyl]butanedioic acid (PubChem CID 175032512) has the molecular formula C16H19N5O11 and a molecular weight of 457.35 g/mol. Its IUPAC name is 2-[2-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-2-oxoethyl]butanedioic acid.

Molecular Properties

Compound Name2-[2-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-2-oxoethyl]butanedioic acid
PubChem CID175032512
Molecular FormulaC16H19N5O11
Molecular Weight457.35 g/mol
Exact Mass457.11
IUPAC Name2-[2-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-2-oxoethyl]butanedioic acid
SMILESNc1nc2c(ncn2[C@@H]2O[C@H](COC(=O)C(O)C(CC(=O)O)C(=O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C16H19N5O11/c17-16-19-11-7(12(27)20-16)18-3-21(11)13-10(26)9(25)5(32-13)2-31-15(30)8(24)4(14(28)29)1-6(22)23/h3-5,8-10,13,24-26H,1-2H2,(H,22,23)(H,28,29)(H3,17,19,20,27)/t4?,5-,8?,9-,10-,13-/m1/s1
InChIKeyVGXLTSURCWWOLA-JKXHVRNLSA-N
XLogP-3.60
TPSA260.41 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500457.35
LogP ≤ 5-3.60
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Analyze 2-[2-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-2-oxoethyl]butanedioic acid with MolForge

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Related Compounds

3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-oxopropanoic acid
CID 135513774
[(2S,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate
CID 136752831
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl formate
CID 137148910
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium
CID 135566260
2-amino-9-[(2R,3S,4S,5R)-5-(ethynoxymethyl)-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
CID 136622416
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(3-oxo-1,2,3λ5-dioxaphosphiran-3-yl)oxymethyl]oxolan-2-yl]-1H-purin-6-one
CID 135460969
2-amino-9-[(2R,3R,4S,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
CID 136849103
[(2S,3S,4R,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 136847914
[(2R,3R,4R,5R)-5-(2-(15N)azanyl-6-oxo-1H-purin-9-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 172897620
CID 135887834
CID 135887834
[(2S,3S,4S,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CID 135827904
[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 135402016

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-2-oxoethyl]butanedioic acid?
The IUPAC name of 2-[2-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-2-oxoethyl]butanedioic acid (CID 175032512) is 2-[2-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-2-oxoethyl]butanedioic acid.
What is the SMILES notation for 2-[2-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-2-oxoethyl]butanedioic acid?
The canonical SMILES for 2-[2-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-2-oxoethyl]butanedioic acid is Nc1nc2c(ncn2[C@@H]2O[C@H](COC(=O)C(O)C(CC(=O)O)C(=O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1.
What is the InChIKey of 2-[2-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-2-oxoethyl]butanedioic acid?
The InChIKey is VGXLTSURCWWOLA-JKXHVRNLSA-N. The full InChI is InChI=1S/C16H19N5O11/c17-16-19-11-7(12(27)20-16)18-3-21(11)13-10(26)9(25)5(32-13)2-31-15(30)8(24)4(14(28)29)1-6(22)23/h3-5,8-10,13,24-26H,1-2H2,(H,22,23)(H,28,29)(H3,17,19,20,27)/t4?,5-,8?,9-,10-,13-/m1/s1.
What are the key properties of 2-[2-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-2-oxoethyl]butanedioic acid?
2-[2-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-2-oxoethyl]butanedioic acid has a molecular weight of 457.35 g/mol, XLogP of -3.60, 8 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-2-oxoethyl]butanedioic acid is sourced from PubChem (CID 175032512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).