2-amino-9-[4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-3,6-dihydropurin-6-ol

C12H17N5O3 — CID 123328019

IUPAC2-amino-9-[4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-3,6-dihydropurin-6-ol
SMILESC=C1C(CO)C(O)CC1n1cnc2c1NC(N)=NC2O
InChIInChI=1S/C12H17N5O3/c1-5-6(3-18)8(19)2-7(5)17-4-14-9-10(17)15-12(13)16-11(9)20/h4,6-8,11,18-20H,1-3H2,(H3,13,15,16)
InChIKeyDFXAXXUVCDKDQD-UHFFFAOYSA-N
MW279.30 g/mol
LogP-0.92
Rot. Bonds2

About 2-amino-9-[4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-3,6-dihydropurin-6-ol

2-amino-9-[4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-3,6-dihydropurin-6-ol (PubChem CID 123328019) has the molecular formula C12H17N5O3 and a molecular weight of 279.30 g/mol. Its IUPAC name is 2-amino-9-[4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-3,6-dihydropurin-6-ol.

Molecular Properties

Compound Name2-amino-9-[4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-3,6-dihydropurin-6-ol
PubChem CID123328019
Molecular FormulaC12H17N5O3
Molecular Weight279.30 g/mol
Exact Mass279.13
IUPAC Name2-amino-9-[4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-3,6-dihydropurin-6-ol
SMILESC=C1C(CO)C(O)CC1n1cnc2c1NC(N)=NC2O
InChIInChI=1S/C12H17N5O3/c1-5-6(3-18)8(19)2-7(5)17-4-14-9-10(17)15-12(13)16-11(9)20/h4,6-8,11,18-20H,1-3H2,(H3,13,15,16)
InChIKeyDFXAXXUVCDKDQD-UHFFFAOYSA-N
XLogP-0.92
TPSA128.92 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 5-0.92
H-Bond Donors ≤ 55
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-[(2R,3R,4S,5S)-4-(aminomethyl)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,6-dihydropurin-6-ol
CID 126586822
2-amino-9-[(1R,3S,4R)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one
CID 135742598
9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one
CID 136599044
2-amino-9-[(1S,3S,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one;hydrate
CID 141498659
2-amino-9-[(3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one;hydrate
CID 135616735
2-amino-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one;hydrate;hydrochloride
CID 136623180
acetic acid;2-amino-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one
CID 135936918
2-amino-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 135936945
9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-2-(methylideneamino)-1H-purin-6-one
CID 137160205
[5-(2,6-diamino-3,6-dihydropurin-9-yl)oxolan-2-yl]methanol
CID 59986347
9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-2-(methylamino)-1H-purin-6-one
CID 136627844
2-amino-9-[(1S,3R,4S)-4-[[(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-[[[(1S,2R,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-3-methylidenecyclopentyl]-dimethylsilyl]oxy-dimethylsilyl]-2-methylidenecyclopentyl]methoxy-dimethylsilyl]-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one;2-amino-9-[(1S,3R,4S)-4-[[[(1S,2R,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-3-methylidenecyclopentyl]-dimethylsilyl]oxy-dimethylsilyl]-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one;2-amino-9-[(3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one;methane
CID 160536909

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-3,6-dihydropurin-6-ol?
The IUPAC name of 2-amino-9-[4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-3,6-dihydropurin-6-ol (CID 123328019) is 2-amino-9-[4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-3,6-dihydropurin-6-ol.
What is the SMILES notation for 2-amino-9-[4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-3,6-dihydropurin-6-ol?
The canonical SMILES for 2-amino-9-[4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-3,6-dihydropurin-6-ol is C=C1C(CO)C(O)CC1n1cnc2c1NC(N)=NC2O.
What is the InChIKey of 2-amino-9-[4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-3,6-dihydropurin-6-ol?
The InChIKey is DFXAXXUVCDKDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O3/c1-5-6(3-18)8(19)2-7(5)17-4-14-9-10(17)15-12(13)16-11(9)20/h4,6-8,11,18-20H,1-3H2,(H3,13,15,16).
What are the key properties of 2-amino-9-[4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-3,6-dihydropurin-6-ol?
2-amino-9-[4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-3,6-dihydropurin-6-ol has a molecular weight of 279.30 g/mol, XLogP of -0.92, 2 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-3,6-dihydropurin-6-ol is sourced from PubChem (CID 123328019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).