2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methylpurin-6-one

C22H30N10O10 — CID 158990241

IUPAC2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methylpurin-6-one
SMILESCn1c(N)nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O.Cn1c(N)nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O
InChIInChI=1S/2C11H15N5O5/c2*1-15-9(20)5-8(14-11(15)12)16(3-13-5)10-7(19)6(18)4(2-17)21-10/h2*3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14)/t2*4-,6-,7-,10-/m11/s1
InChIKeyJQBKVAFAIHAQQG-VQFZJOCSSA-N
MW594.54 g/mol
LogP-5.35
Rot. Bonds4

About 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methylpurin-6-one

2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methylpurin-6-one (PubChem CID 158990241) has the molecular formula C22H30N10O10 and a molecular weight of 594.54 g/mol. Its IUPAC name is 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methylpurin-6-one.

Molecular Properties

Compound Name2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methylpurin-6-one
PubChem CID158990241
Molecular FormulaC22H30N10O10
Molecular Weight594.54 g/mol
Exact Mass594.21
IUPAC Name2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methylpurin-6-one
SMILESCn1c(N)nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O.Cn1c(N)nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O
InChIInChI=1S/2C11H15N5O5/c2*1-15-9(20)5-8(14-11(15)12)16(3-13-5)10-7(19)6(18)4(2-17)21-10/h2*3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14)/t2*4-,6-,7-,10-/m11/s1
InChIKeyJQBKVAFAIHAQQG-VQFZJOCSSA-N
XLogP-5.35
TPSA297.30 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500594.54
LogP ≤ 5-5.35
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

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Related Compounds

2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methylpurin-6-one;9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methylpurin-6-one
CID 146349673
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methylsulfanylpurin-6-one
CID 87506112
2-amino-8-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylpteridine-4,7-dione
CID 102404057
2-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-phosphorosooxypurin-6-one
CID 57095844
2-amino-9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methylpurin-6-one
CID 118885108
6-amino-9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-2-one
CID 59801633
1-[(5R)-5-(2-amino-1-methyl-6-oxopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]propan-2-yloxy-(1-hydroxyethyl)phosphinic acid
CID 152902383
3-[[(4R,5R)-5-(2-amino-1-methyl-6-oxopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentan-3-yloxy-ethylphosphinic acid
CID 129128433
(Z)-3-[2-amino-9-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-1-yl]-4-hydroxy-4-methylpent-2-enenitrile
CID 162397836
(2S,3S,4S,5R)-2-(6-amino-2-methylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 90673513
(2R,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 57128578
(3R,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59408599

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methylpurin-6-one?
The IUPAC name of 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methylpurin-6-one (CID 158990241) is 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methylpurin-6-one.
What is the SMILES notation for 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methylpurin-6-one?
The canonical SMILES for 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methylpurin-6-one is Cn1c(N)nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O.Cn1c(N)nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O.
What is the InChIKey of 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methylpurin-6-one?
The InChIKey is JQBKVAFAIHAQQG-VQFZJOCSSA-N. The full InChI is InChI=1S/2C11H15N5O5/c2*1-15-9(20)5-8(14-11(15)12)16(3-13-5)10-7(19)6(18)4(2-17)21-10/h2*3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14)/t2*4-,6-,7-,10-/m11/s1.
What are the key properties of 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methylpurin-6-one?
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methylpurin-6-one has a molecular weight of 594.54 g/mol, XLogP of -5.35, 4 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methylpurin-6-one is sourced from PubChem (CID 158990241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).