9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-iminopurin-8-one

C20H22N10O10 — CID 162167240

IUPAC9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-iminopurin-8-one
SMILES[H]/N=C1\N=CN=C2C1=NC(=O)N2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.[H]/N=C1\N=CN=C2C1=NC(=O)N2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/2C10H11N5O5/c2*11-7-4-8(13-2-12-7)15(10(19)14-4)9-6(18)5(17)3(1-16)20-9/h2*2-3,5-6,9,11,16-18H,1H2/b2*11-7-/t2*3-,5-,6-,9-/m11/s1
InChIKeyZNHHWYIJJVQWOR-SRRZOWIESA-N
MW562.46 g/mol
LogP-4.56
Rot. Bonds4

About 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-iminopurin-8-one

9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-iminopurin-8-one (PubChem CID 162167240) has the molecular formula C20H22N10O10 and a molecular weight of 562.46 g/mol. Its IUPAC name is 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-iminopurin-8-one.

Molecular Properties

Compound Name9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-iminopurin-8-one
PubChem CID162167240
Molecular FormulaC20H22N10O10
Molecular Weight562.46 g/mol
Exact Mass562.15
IUPAC Name9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-iminopurin-8-one
SMILES[H]/N=C1\N=CN=C2C1=NC(=O)N2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.[H]/N=C1\N=CN=C2C1=NC(=O)N2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/2C10H11N5O5/c2*11-7-4-8(13-2-12-7)15(10(19)14-4)9-6(18)5(17)3(1-16)20-9/h2*2-3,5-6,9,11,16-18H,1H2/b2*11-7-/t2*3-,5-,6-,9-/m11/s1
InChIKeyZNHHWYIJJVQWOR-SRRZOWIESA-N
XLogP-4.56
TPSA302.32 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500562.46
LogP ≤ 5-4.56
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-6-iminopurin-8-one
CID 177270562
9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purine-6,8-dione
CID 177270318
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-imino-6,8-dioxopurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 142388194
2,8-diamino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-purin-6-one
CID 71304070
3-amino-1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-iminopyridin-2-one
CID 126578665
1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrrolidine-2,5-dione
CID 175151629
(2R,3R,5S)-2-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 174094042
(2R,3R,5R)-2-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 174094040
9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-iminopurine-6,8-dione
CID 157423768
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6,8-dioxopurin-9-yl)oxolan-2-yl]methyl acetate
CID 177270638
2-amino-9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-purin-6-one
CID 91668485
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-imino-7-(2-methoxyethyl)purin-7-ium-6,8-dione
CID 150210271

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-iminopurin-8-one?
The IUPAC name of 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-iminopurin-8-one (CID 162167240) is 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-iminopurin-8-one.
What is the SMILES notation for 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-iminopurin-8-one?
The canonical SMILES for 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-iminopurin-8-one is [H]/N=C1\N=CN=C2C1=NC(=O)N2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.[H]/N=C1\N=CN=C2C1=NC(=O)N2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-iminopurin-8-one?
The InChIKey is ZNHHWYIJJVQWOR-SRRZOWIESA-N. The full InChI is InChI=1S/2C10H11N5O5/c2*11-7-4-8(13-2-12-7)15(10(19)14-4)9-6(18)5(17)3(1-16)20-9/h2*2-3,5-6,9,11,16-18H,1H2/b2*11-7-/t2*3-,5-,6-,9-/m11/s1.
What are the key properties of 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-iminopurin-8-one?
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-iminopurin-8-one has a molecular weight of 562.46 g/mol, XLogP of -4.56, 4 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-iminopurin-8-one is sourced from PubChem (CID 162167240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).