2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-propoxy-1H-purin-6-one

C13H19N5O6 — CID 135768807

IUPAC2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-propoxy-1H-purin-6-one
SMILESCCCOc1nc2c(=O)[nH]c(N)nc2n1C1OC(CO)C(O)C1O
InChIInChI=1S/C13H19N5O6/c1-2-3-23-13-15-6-9(16-12(14)17-10(6)22)18(13)11-8(21)7(20)5(4-19)24-11/h5,7-8,11,19-21H,2-4H2,1H3,(H3,14,16,17,22)
InChIKeyUDWPWEFSADCHTK-UHFFFAOYSA-N
MW341.32 g/mol
LogP-1.90
Rot. Bonds5

About 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-propoxy-1H-purin-6-one

2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-propoxy-1H-purin-6-one (PubChem CID 135768807) has the molecular formula C13H19N5O6 and a molecular weight of 341.32 g/mol. Its IUPAC name is 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-propoxy-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-propoxy-1H-purin-6-one
PubChem CID135768807
Molecular FormulaC13H19N5O6
Molecular Weight341.32 g/mol
Exact Mass341.13
IUPAC Name2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-propoxy-1H-purin-6-one
SMILESCCCOc1nc2c(=O)[nH]c(N)nc2n1C1OC(CO)C(O)C1O
InChIInChI=1S/C13H19N5O6/c1-2-3-23-13-15-6-9(16-12(14)17-10(6)22)18(13)11-8(21)7(20)5(4-19)24-11/h5,7-8,11,19-21H,2-4H2,1H3,(H3,14,16,17,22)
InChIKeyUDWPWEFSADCHTK-UHFFFAOYSA-N
XLogP-1.90
TPSA168.74 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.32
LogP ≤ 5-1.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Related Compounds

2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(ethylamino)-1H-purin-6-one
CID 135481452
2-amino-8-azido-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135800808
2-amino-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-methylsulfonyl-1H-purin-6-one
CID 135976322
[2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]phosphonic acid
CID 175301298
2-amino-8-bromo-9-[(2S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;hydrate
CID 136835827
2-amino-8-[amino(methyl)amino]-9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 137221757
2-amino-8-deuteriooxy-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 137193922
2-amino-9-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-piperazin-1-yl-1H-purin-6-one
CID 135769272
2-amino-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-nitro-1H-purin-6-one
CID 137176532
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(4-ethylphenyl)-1H-purin-6-one;phosphoric acid
CID 136511192
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(2-hydroxyethylsulfanyl)-1H-purin-6-one
CID 137143110
2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-phenyl-1H-purin-6-one
CID 137092598

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-propoxy-1H-purin-6-one?
The IUPAC name of 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-propoxy-1H-purin-6-one (CID 135768807) is 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-propoxy-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-propoxy-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-propoxy-1H-purin-6-one is CCCOc1nc2c(=O)[nH]c(N)nc2n1C1OC(CO)C(O)C1O.
What is the InChIKey of 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-propoxy-1H-purin-6-one?
The InChIKey is UDWPWEFSADCHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O6/c1-2-3-23-13-15-6-9(16-12(14)17-10(6)22)18(13)11-8(21)7(20)5(4-19)24-11/h5,7-8,11,19-21H,2-4H2,1H3,(H3,14,16,17,22).
What are the key properties of 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-propoxy-1H-purin-6-one?
2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-propoxy-1H-purin-6-one has a molecular weight of 341.32 g/mol, XLogP of -1.90, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-propoxy-1H-purin-6-one is sourced from PubChem (CID 135768807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).