3-[9-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopurin-3-yl]prop-2-enal

C13H14N4O7 — CID 57000497

IUPAC3-[9-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopurin-3-yl]prop-2-enal
SMILESO=CC=Cn1c(=O)[nH]c(=O)c2ncn([C@H]3O[C@@H](CO)C(O)C3O)c21
InChIInChI=1S/C13H14N4O7/c18-3-1-2-16-11-7(10(22)15-13(16)23)14-5-17(11)12-9(21)8(20)6(4-19)24-12/h1-3,5-6,8-9,12,19-21H,4H2,(H,15,22,23)/t6-,8?,9?,12-/m0/s1
InChIKeyZSIFUCYSDCHESH-BLWDTKHVSA-N
MW338.28 g/mol
LogP-2.83
Rot. Bonds4

About 3-[9-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopurin-3-yl]prop-2-enal

3-[9-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopurin-3-yl]prop-2-enal (PubChem CID 57000497) has the molecular formula C13H14N4O7 and a molecular weight of 338.28 g/mol. Its IUPAC name is 3-[9-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopurin-3-yl]prop-2-enal.

Molecular Properties

Compound Name3-[9-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopurin-3-yl]prop-2-enal
PubChem CID57000497
Molecular FormulaC13H14N4O7
Molecular Weight338.28 g/mol
Exact Mass338.09
IUPAC Name3-[9-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopurin-3-yl]prop-2-enal
SMILESO=CC=Cn1c(=O)[nH]c(=O)c2ncn([C@H]3O[C@@H](CO)C(O)C3O)c21
InChIInChI=1S/C13H14N4O7/c18-3-1-2-16-11-7(10(22)15-13(16)23)14-5-17(11)12-9(21)8(20)6(4-19)24-12/h1-3,5-6,8-9,12,19-21H,4H2,(H,15,22,23)/t6-,8?,9?,12-/m0/s1
InChIKeyZSIFUCYSDCHESH-BLWDTKHVSA-N
XLogP-2.83
TPSA159.67 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.28
LogP ≤ 5-2.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(hydroxymethyl)-1H-purin-6-one
CID 135599155
9-[(3S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-2,6-dione
CID 171699514
9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-2,6-dione;dihydrate
CID 22508218
9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoro-1H-purin-6-one
CID 137090331
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidene-3H-purin-6-one
CID 10266795
2-(chloromethyl)-9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135417307
6-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-imidazo[4,5-c]pyridin-4-one
CID 46874464
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfinyl-1H-purin-6-one
CID 135503815
copper;9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;palladium
CID 136593515
9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(fluoroamino)-1H-purin-6-one
CID 156630904
9-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135885678
9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135928013

Frequently Asked Questions

What is the IUPAC name of 3-[9-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopurin-3-yl]prop-2-enal?
The IUPAC name of 3-[9-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopurin-3-yl]prop-2-enal (CID 57000497) is 3-[9-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopurin-3-yl]prop-2-enal.
What is the SMILES notation for 3-[9-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopurin-3-yl]prop-2-enal?
The canonical SMILES for 3-[9-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopurin-3-yl]prop-2-enal is O=CC=Cn1c(=O)[nH]c(=O)c2ncn([C@H]3O[C@@H](CO)C(O)C3O)c21.
What is the InChIKey of 3-[9-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopurin-3-yl]prop-2-enal?
The InChIKey is ZSIFUCYSDCHESH-BLWDTKHVSA-N. The full InChI is InChI=1S/C13H14N4O7/c18-3-1-2-16-11-7(10(22)15-13(16)23)14-5-17(11)12-9(21)8(20)6(4-19)24-12/h1-3,5-6,8-9,12,19-21H,4H2,(H,15,22,23)/t6-,8?,9?,12-/m0/s1.
What are the key properties of 3-[9-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopurin-3-yl]prop-2-enal?
3-[9-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopurin-3-yl]prop-2-enal has a molecular weight of 338.28 g/mol, XLogP of -2.83, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopurin-3-yl]prop-2-enal is sourced from PubChem (CID 57000497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).