(2R,3S,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-3-carbaldehyde

C11H13N5O5 — CID 137148772

IUPAC(2R,3S,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-3-carbaldehyde
SMILESNc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2C=O)c(=O)[nH]1
InChIInChI=1S/C11H13N5O5/c12-11-14-8-6(9(20)15-11)13-3-16(8)10-4(1-17)7(19)5(2-18)21-10/h1,3-5,7,10,18-19H,2H2,(H3,12,14,15,20)/t4-,5+,7+,10+/m0/s1
InChIKeyABOTWQZADLQNMP-ZODYKUIJSA-N
MW295.26 g/mol
LogP-2.23
Rot. Bonds3

About (2R,3S,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-3-carbaldehyde

(2R,3S,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-3-carbaldehyde (PubChem CID 137148772) has the molecular formula C11H13N5O5 and a molecular weight of 295.26 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-3-carbaldehyde.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-3-carbaldehyde
PubChem CID137148772
Molecular FormulaC11H13N5O5
Molecular Weight295.26 g/mol
Exact Mass295.09
IUPAC Name(2R,3S,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-3-carbaldehyde
SMILESNc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2C=O)c(=O)[nH]1
InChIInChI=1S/C11H13N5O5/c12-11-14-8-6(9(20)15-11)13-3-16(8)10-4(1-17)7(19)5(2-18)21-10/h1,3-5,7,10,18-19H,2H2,(H3,12,14,15,20)/t4-,5+,7+,10+/m0/s1
InChIKeyABOTWQZADLQNMP-ZODYKUIJSA-N
XLogP-2.23
TPSA156.35 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.26
LogP ≤ 5-2.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-amino-9-[(2R,3R,4R)-3-hydroxy-4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
CID 135797824
2-amino-9-[(2R,3R,4S,5S)-3-hydroxy-4,5-bis(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136928994
2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-selanyloxolan-2-yl]-1H-purin-6-one
CID 158379218
2-amino-9-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135616173
2-amino-9-[(3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135625251
bis(2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one);carbon monoxide;ruthenium(2+);dichloride
CID 135466942
2-amino-9-[(2R,3S,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136597893
selenoguanosine
CID 137242518
2-amino-9-[(2S,3S,4R,5R)-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-1H-purin-6-one
CID 135418169
2-amino-9-[(2R,3S,5S)-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-1H-purin-6-one
CID 137067944
2-amino-9-[3-(18F)fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;methane
CID 158119606
(2R,3R,4S,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolane-3-carbonitrile
CID 135447743

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-3-carbaldehyde?
The IUPAC name of (2R,3S,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-3-carbaldehyde (CID 137148772) is (2R,3S,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-3-carbaldehyde.
What is the SMILES notation for (2R,3S,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-3-carbaldehyde?
The canonical SMILES for (2R,3S,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-3-carbaldehyde is Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2C=O)c(=O)[nH]1.
What is the InChIKey of (2R,3S,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-3-carbaldehyde?
The InChIKey is ABOTWQZADLQNMP-ZODYKUIJSA-N. The full InChI is InChI=1S/C11H13N5O5/c12-11-14-8-6(9(20)15-11)13-3-16(8)10-4(1-17)7(19)5(2-18)21-10/h1,3-5,7,10,18-19H,2H2,(H3,12,14,15,20)/t4-,5+,7+,10+/m0/s1.
What are the key properties of (2R,3S,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-3-carbaldehyde?
(2R,3S,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-3-carbaldehyde has a molecular weight of 295.26 g/mol, XLogP of -2.23, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-3-carbaldehyde is sourced from PubChem (CID 137148772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).