2-amino-9-[(2R)-5,5-bis(hydroxymethyl)-2H-furan-2-yl]-1H-purin-6-one

C11H13N5O4 — CID 135981637

IUPAC2-amino-9-[(2R)-5,5-bis(hydroxymethyl)-2H-furan-2-yl]-1H-purin-6-one
SMILESNc1nc2c(ncn2[C@H]2C=CC(CO)(CO)O2)c(=O)[nH]1
InChIInChI=1S/C11H13N5O4/c12-10-14-8-7(9(19)15-10)13-5-16(8)6-1-2-11(3-17,4-18)20-6/h1-2,5-6,17-18H,3-4H2,(H3,12,14,15,19)/t6-/m1/s1
InChIKeyHYJIMMMREYJOSK-ZCFIWIBFSA-N
MW279.26 g/mol
LogP-1.49
Rot. Bonds3

About 2-amino-9-[(2R)-5,5-bis(hydroxymethyl)-2H-furan-2-yl]-1H-purin-6-one

2-amino-9-[(2R)-5,5-bis(hydroxymethyl)-2H-furan-2-yl]-1H-purin-6-one (PubChem CID 135981637) has the molecular formula C11H13N5O4 and a molecular weight of 279.26 g/mol. Its IUPAC name is 2-amino-9-[(2R)-5,5-bis(hydroxymethyl)-2H-furan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(2R)-5,5-bis(hydroxymethyl)-2H-furan-2-yl]-1H-purin-6-one
PubChem CID135981637
Molecular FormulaC11H13N5O4
Molecular Weight279.26 g/mol
Exact Mass279.10
IUPAC Name2-amino-9-[(2R)-5,5-bis(hydroxymethyl)-2H-furan-2-yl]-1H-purin-6-one
SMILESNc1nc2c(ncn2[C@H]2C=CC(CO)(CO)O2)c(=O)[nH]1
InChIInChI=1S/C11H13N5O4/c12-10-14-8-7(9(19)15-10)13-5-16(8)6-1-2-11(3-17,4-18)20-6/h1-2,5-6,17-18H,3-4H2,(H3,12,14,15,19)/t6-/m1/s1
InChIKeyHYJIMMMREYJOSK-ZCFIWIBFSA-N
XLogP-1.49
TPSA139.28 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 5-1.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-amino-9-[(5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-1H-purin-6-one
CID 137240768
2-amino-9-[(2R,3S,4R)-3-fluoro-4-hydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135509825
2-amino-9-[(1R,3R,4R,5S)-4,5,6-trihydroxy-1-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexan-3-yl]-1H-purin-6-one
CID 163986255
5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolane-2-carbonitrile
CID 137100612
2-amino-9-[8-hydroxy-5-(hydroxymethyl)-3,6-dioxabicyclo[3.2.1]octan-7-yl]-1H-purin-6-one
CID 135623857
2-amino-9-[7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one
CID 135752493
2-amino-9-[(1R,5S)-6-(hydroxymethyl)-3-bicyclo[3.1.0]hexanyl]-1H-purin-6-one
CID 135400904
2-amino-9-[(2R,3R,4R)-3-hydroxy-4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
CID 135797824
2-amino-9-[(2R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-5-methoxy-3,3-dimethyloxolan-2-yl]-1H-purin-6-one
CID 137282437
2-amino-9-[(2R,3R,4S,5R)-3-amino-4-hydroxy-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]-1H-purin-6-one
CID 137277013
2-amino-9-cyclopentyl-1H-purin-6-one
CID 135408673
2-amino-9-[4-(hydroxymethyl)cyclopent-2-en-1-yl]-1H-purin-6-one
CID 135403630

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R)-5,5-bis(hydroxymethyl)-2H-furan-2-yl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(2R)-5,5-bis(hydroxymethyl)-2H-furan-2-yl]-1H-purin-6-one (CID 135981637) is 2-amino-9-[(2R)-5,5-bis(hydroxymethyl)-2H-furan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(2R)-5,5-bis(hydroxymethyl)-2H-furan-2-yl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(2R)-5,5-bis(hydroxymethyl)-2H-furan-2-yl]-1H-purin-6-one is Nc1nc2c(ncn2[C@H]2C=CC(CO)(CO)O2)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-[(2R)-5,5-bis(hydroxymethyl)-2H-furan-2-yl]-1H-purin-6-one?
The InChIKey is HYJIMMMREYJOSK-ZCFIWIBFSA-N. The full InChI is InChI=1S/C11H13N5O4/c12-10-14-8-7(9(19)15-10)13-5-16(8)6-1-2-11(3-17,4-18)20-6/h1-2,5-6,17-18H,3-4H2,(H3,12,14,15,19)/t6-/m1/s1.
What are the key properties of 2-amino-9-[(2R)-5,5-bis(hydroxymethyl)-2H-furan-2-yl]-1H-purin-6-one?
2-amino-9-[(2R)-5,5-bis(hydroxymethyl)-2H-furan-2-yl]-1H-purin-6-one has a molecular weight of 279.26 g/mol, XLogP of -1.49, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2R)-5,5-bis(hydroxymethyl)-2H-furan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 135981637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).