2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;7H-purin-6-amine

C15H18N10O5 — CID 141053118

IUPAC2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;7H-purin-6-amine
SMILESNc1nc2c(ncn2C2OC(CO)C(O)C2O)c(=O)[nH]1.Nc1ncnc2nc[nH]c12
InChIInChI=1S/C10H13N5O5.C5H5N5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9;6-4-3-5(9-1-7-3)10-2-8-4/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19);1-2H,(H3,6,7,8,9,10)
InChIKeyWWLBJGHYTUAJJM-UHFFFAOYSA-N
MW418.37 g/mol
LogP-2.75
Rot. Bonds2

About 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;7H-purin-6-amine

2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;7H-purin-6-amine (PubChem CID 141053118) has the molecular formula C15H18N10O5 and a molecular weight of 418.37 g/mol. Its IUPAC name is 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;7H-purin-6-amine.

Molecular Properties

Compound Name2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;7H-purin-6-amine
PubChem CID141053118
Molecular FormulaC15H18N10O5
Molecular Weight418.37 g/mol
Exact Mass418.15
IUPAC Name2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;7H-purin-6-amine
SMILESNc1nc2c(ncn2C2OC(CO)C(O)C2O)c(=O)[nH]1.Nc1ncnc2nc[nH]c12
InChIInChI=1S/C10H13N5O5.C5H5N5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9;6-4-3-5(9-1-7-3)10-2-8-4/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19);1-2H,(H3,6,7,8,9,10)
InChIKeyWWLBJGHYTUAJJM-UHFFFAOYSA-N
XLogP-2.75
TPSA239.99 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500418.37
LogP ≤ 5-2.75
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

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Related Compounds

2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;bis((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol);bis(9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one)
CID 173295740
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;7H-purine
CID 174610820
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-2,6-dione;9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 173043436
2-amino-1,7-dihydropurin-6-one;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid
CID 172838273
2-amino-9-[(2R,3R,4R)-3-hydroxy-4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
CID 135797824
bis(2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one);carbon monoxide;ruthenium(2+);dichloride
CID 135466942
2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-selanyloxolan-2-yl]-1H-purin-6-one
CID 158379218
2-amino-9-[(2R,3R,4R,5R)-3-[(2R,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 137139921
2-amino-9-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135616173
2-amino-9-[(3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135625251
selenoguanosine
CID 137242518
2-amino-9-[(2R,3S,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136597893

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;7H-purin-6-amine?
The IUPAC name of 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;7H-purin-6-amine (CID 141053118) is 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;7H-purin-6-amine.
What is the SMILES notation for 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;7H-purin-6-amine?
The canonical SMILES for 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;7H-purin-6-amine is Nc1nc2c(ncn2C2OC(CO)C(O)C2O)c(=O)[nH]1.Nc1ncnc2nc[nH]c12.
What is the InChIKey of 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;7H-purin-6-amine?
The InChIKey is WWLBJGHYTUAJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O5.C5H5N5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9;6-4-3-5(9-1-7-3)10-2-8-4/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19);1-2H,(H3,6,7,8,9,10).
What are the key properties of 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;7H-purin-6-amine?
2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;7H-purin-6-amine has a molecular weight of 418.37 g/mol, XLogP of -2.75, 2 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;7H-purin-6-amine is sourced from PubChem (CID 141053118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).