1-[(2S,3R,4S,5S)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(1-hydroxyethenyl)oxolan-2-yl]ethanone

C13H15N5O5 — CID 175262953

IUPAC1-[(2S,3R,4S,5S)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(1-hydroxyethenyl)oxolan-2-yl]ethanone
SMILESC=C(O)[C@H]1O[C@@](C(C)=O)(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C13H15N5O5/c1-5(19)9-8(21)10(22)13(23-9,6(2)20)18-4-17-7-11(14)15-3-16-12(7)18/h3-4,8-10,19,21-22H,1H2,2H3,(H2,14,15,16)/t8-,9-,10-,13-/m1/s1
InChIKeyYGYWCGOWOBJQDK-VWMGYNLJSA-N
MW321.29 g/mol
LogP-1.16
Rot. Bonds3

About 1-[(2S,3R,4S,5S)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(1-hydroxyethenyl)oxolan-2-yl]ethanone

1-[(2S,3R,4S,5S)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(1-hydroxyethenyl)oxolan-2-yl]ethanone (PubChem CID 175262953) has the molecular formula C13H15N5O5 and a molecular weight of 321.29 g/mol. Its IUPAC name is 1-[(2S,3R,4S,5S)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(1-hydroxyethenyl)oxolan-2-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,3R,4S,5S)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(1-hydroxyethenyl)oxolan-2-yl]ethanone
PubChem CID175262953
Molecular FormulaC13H15N5O5
Molecular Weight321.29 g/mol
Exact Mass321.11
IUPAC Name1-[(2S,3R,4S,5S)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(1-hydroxyethenyl)oxolan-2-yl]ethanone
SMILESC=C(O)[C@H]1O[C@@](C(C)=O)(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C13H15N5O5/c1-5(19)9-8(21)10(22)13(23-9,6(2)20)18-4-17-7-11(14)15-3-16-12(7)18/h3-4,8-10,19,21-22H,1H2,2H3,(H2,14,15,16)/t8-,9-,10-,13-/m1/s1
InChIKeyYGYWCGOWOBJQDK-VWMGYNLJSA-N
XLogP-1.16
TPSA156.61 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.29
LogP ≤ 5-1.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

[(2S,3R,4S,5S)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-[hydroxy(sulfonyl)methyl]oxolan-2-yl]-phenylmethanone
CID 87923786
(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-methyloxolane-3,4-diol
CID 126731683
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-methoxyoxolane-3,4-diol
CID 68646354
(2R,3R,4S,5R)-2-(2-aminoprop-2-enyl)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 67537410
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-(3-methylbut-3-enyl)oxolane-3,4-diol;diphosphono hydrogen phosphate
CID 174874829
(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)-5-methyloxolan-3-ol
CID 58142645
[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 164882070
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-(3-methylbutyl)oxolane-3,4-diol
CID 67124950
(3aS,4R,6S)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid
CID 90277350
(3aS,4R,6S,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid
CID 1277507
(3aR,6S,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid
CID 78319242
1-(6-aminopurin-9-yl)ethanone
CID 56662952

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R,4S,5S)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(1-hydroxyethenyl)oxolan-2-yl]ethanone?
The IUPAC name of 1-[(2S,3R,4S,5S)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(1-hydroxyethenyl)oxolan-2-yl]ethanone (CID 175262953) is 1-[(2S,3R,4S,5S)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(1-hydroxyethenyl)oxolan-2-yl]ethanone.
What is the SMILES notation for 1-[(2S,3R,4S,5S)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(1-hydroxyethenyl)oxolan-2-yl]ethanone?
The canonical SMILES for 1-[(2S,3R,4S,5S)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(1-hydroxyethenyl)oxolan-2-yl]ethanone is C=C(O)[C@H]1O[C@@](C(C)=O)(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of 1-[(2S,3R,4S,5S)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(1-hydroxyethenyl)oxolan-2-yl]ethanone?
The InChIKey is YGYWCGOWOBJQDK-VWMGYNLJSA-N. The full InChI is InChI=1S/C13H15N5O5/c1-5(19)9-8(21)10(22)13(23-9,6(2)20)18-4-17-7-11(14)15-3-16-12(7)18/h3-4,8-10,19,21-22H,1H2,2H3,(H2,14,15,16)/t8-,9-,10-,13-/m1/s1.
What are the key properties of 1-[(2S,3R,4S,5S)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(1-hydroxyethenyl)oxolan-2-yl]ethanone?
1-[(2S,3R,4S,5S)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(1-hydroxyethenyl)oxolan-2-yl]ethanone has a molecular weight of 321.29 g/mol, XLogP of -1.16, 3 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R,4S,5S)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(1-hydroxyethenyl)oxolan-2-yl]ethanone is sourced from PubChem (CID 175262953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).