2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-[2-hydroxy-2-(oxiran-2-yl)ethyl]-1,8-dihydropurin-6-one

C14H21N5O6 — CID 136510754

IUPAC2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-[2-hydroxy-2-(oxiran-2-yl)ethyl]-1,8-dihydropurin-6-one
SMILESNc1nc2c(c(=O)[nH]1)N(CC(O)C1CO1)CN2[C@H]1C[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C14H21N5O6/c15-14-16-12-11(13(23)17-14)18(2-7(22)9-4-24-9)5-19(12)10-1-6(21)8(3-20)25-10/h6-10,20-22H,1-5H2,(H3,15,16,17,23)/t6-,7?,8+,9?,10+/m0/s1
InChIKeyCAKDRAGTGIEZCJ-PQJLALOKSA-N
MW355.35 g/mol
LogP-2.84
Rot. Bonds5

About 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-[2-hydroxy-2-(oxiran-2-yl)ethyl]-1,8-dihydropurin-6-one

2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-[2-hydroxy-2-(oxiran-2-yl)ethyl]-1,8-dihydropurin-6-one (PubChem CID 136510754) has the molecular formula C14H21N5O6 and a molecular weight of 355.35 g/mol. Its IUPAC name is 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-[2-hydroxy-2-(oxiran-2-yl)ethyl]-1,8-dihydropurin-6-one.

Molecular Properties

Compound Name2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-[2-hydroxy-2-(oxiran-2-yl)ethyl]-1,8-dihydropurin-6-one
PubChem CID136510754
Molecular FormulaC14H21N5O6
Molecular Weight355.35 g/mol
Exact Mass355.15
IUPAC Name2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-[2-hydroxy-2-(oxiran-2-yl)ethyl]-1,8-dihydropurin-6-one
SMILESNc1nc2c(c(=O)[nH]1)N(CC(O)C1CO1)CN2[C@H]1C[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C14H21N5O6/c15-14-16-12-11(13(23)17-14)18(2-7(22)9-4-24-9)5-19(12)10-1-6(21)8(3-20)25-10/h6-10,20-22H,1-5H2,(H3,15,16,17,23)/t6-,7?,8+,9?,10+/m0/s1
InChIKeyCAKDRAGTGIEZCJ-PQJLALOKSA-N
XLogP-2.84
TPSA160.70 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 5-2.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-amino-7-(2-chloroethyl)-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,8-dihydropurin-6-one
CID 137193180
2-amino-7-[(4-chlorophenyl)methyl]-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,8-dihydropurin-6-one
CID 176659739
2-amino-8-bromo-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135441479
2-(15N)azanyl-8-bromo-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135545390
2-(15N)azanyl-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,7-dihydropurine-6,8-dione
CID 139025682
2-amino-9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,7-dihydropurine-6,8-dione
CID 135433642
2,8-diamino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 161116161
2-amino-9-[(2R,4R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,7-dihydropurine-6,8-dione
CID 163296296
6-amino-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-1,3,5-triazine-2,4-dione
CID 131865431
6-amino-3-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-1,3,5-triazine-2,4-dione
CID 71313544
5-amino-3-[(2R,4S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
CID 147154349
6-amino-2-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135518230

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-[2-hydroxy-2-(oxiran-2-yl)ethyl]-1,8-dihydropurin-6-one?
The IUPAC name of 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-[2-hydroxy-2-(oxiran-2-yl)ethyl]-1,8-dihydropurin-6-one (CID 136510754) is 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-[2-hydroxy-2-(oxiran-2-yl)ethyl]-1,8-dihydropurin-6-one.
What is the SMILES notation for 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-[2-hydroxy-2-(oxiran-2-yl)ethyl]-1,8-dihydropurin-6-one?
The canonical SMILES for 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-[2-hydroxy-2-(oxiran-2-yl)ethyl]-1,8-dihydropurin-6-one is Nc1nc2c(c(=O)[nH]1)N(CC(O)C1CO1)CN2[C@H]1C[C@H](O)[C@@H](CO)O1.
What is the InChIKey of 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-[2-hydroxy-2-(oxiran-2-yl)ethyl]-1,8-dihydropurin-6-one?
The InChIKey is CAKDRAGTGIEZCJ-PQJLALOKSA-N. The full InChI is InChI=1S/C14H21N5O6/c15-14-16-12-11(13(23)17-14)18(2-7(22)9-4-24-9)5-19(12)10-1-6(21)8(3-20)25-10/h6-10,20-22H,1-5H2,(H3,15,16,17,23)/t6-,7?,8+,9?,10+/m0/s1.
What are the key properties of 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-[2-hydroxy-2-(oxiran-2-yl)ethyl]-1,8-dihydropurin-6-one?
2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-[2-hydroxy-2-(oxiran-2-yl)ethyl]-1,8-dihydropurin-6-one has a molecular weight of 355.35 g/mol, XLogP of -2.84, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-[2-hydroxy-2-(oxiran-2-yl)ethyl]-1,8-dihydropurin-6-one is sourced from PubChem (CID 136510754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).