1-[5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carbonyl]pyrrolidine-2,5-dione

C13H16N4O7 — CID 175676815

IUPAC1-[5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carbonyl]pyrrolidine-2,5-dione
SMILESNc1c(C(=O)N2C(=O)CCC2=O)ncn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H16N4O7/c14-11-8(12(23)17-6(19)1-2-7(17)20)15-4-16(11)13-10(22)9(21)5(3-18)24-13/h4-5,9-10,13,18,21-22H,1-3,14H2/t5-,9-,10-,13-/m1/s1
InChIKeyDRQHRDDMIPQPQJ-MSTPSEHLSA-N
MW340.29 g/mol
LogP-2.63
Rot. Bonds3

About 1-[5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carbonyl]pyrrolidine-2,5-dione

1-[5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carbonyl]pyrrolidine-2,5-dione (PubChem CID 175676815) has the molecular formula C13H16N4O7 and a molecular weight of 340.29 g/mol. Its IUPAC name is 1-[5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carbonyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carbonyl]pyrrolidine-2,5-dione
PubChem CID175676815
Molecular FormulaC13H16N4O7
Molecular Weight340.29 g/mol
Exact Mass340.10
IUPAC Name1-[5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carbonyl]pyrrolidine-2,5-dione
SMILESNc1c(C(=O)N2C(=O)CCC2=O)ncn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H16N4O7/c14-11-8(12(23)17-6(19)1-2-7(17)20)15-4-16(11)13-10(22)9(21)5(3-18)24-13/h4-5,9-10,13,18,21-22H,1-3,14H2/t5-,9-,10-,13-/m1/s1
InChIKeyDRQHRDDMIPQPQJ-MSTPSEHLSA-N
XLogP-2.63
TPSA168.21 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.29
LogP ≤ 5-2.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl](4,5-13C2,315N)imidazole-4-carboxamide
CID 139026028
5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N'-hydroxyimidazole-4-carboximidamide
CID 11043933
5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-piperidin-1-ylimidazole-4-carboxamide
CID 57024768
2-[[5-amino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carbonyl]amino]butanedioic acid
CID 90143474
5-amino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carboxamide;9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidene-3H-purin-6-one
CID 158483348
bis(1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4,5-dicarboxamide);hydrate
CID 21140713
5-amino-N-(3-aminophenyl)-1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carboxamide
CID 89064942
4-amino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
CID 158812612
4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
CID 1805
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
CID 67397647
4-(15N)azanyl-1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-(1,3,5-15N3)1,3,5-triazin-2-one
CID 57369194
4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;hydrochloride
CID 174941863

Frequently Asked Questions

What is the IUPAC name of 1-[5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carbonyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carbonyl]pyrrolidine-2,5-dione (CID 175676815) is 1-[5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carbonyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carbonyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carbonyl]pyrrolidine-2,5-dione is Nc1c(C(=O)N2C(=O)CCC2=O)ncn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of 1-[5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carbonyl]pyrrolidine-2,5-dione?
The InChIKey is DRQHRDDMIPQPQJ-MSTPSEHLSA-N. The full InChI is InChI=1S/C13H16N4O7/c14-11-8(12(23)17-6(19)1-2-7(17)20)15-4-16(11)13-10(22)9(21)5(3-18)24-13/h4-5,9-10,13,18,21-22H,1-3,14H2/t5-,9-,10-,13-/m1/s1.
What are the key properties of 1-[5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carbonyl]pyrrolidine-2,5-dione?
1-[5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carbonyl]pyrrolidine-2,5-dione has a molecular weight of 340.29 g/mol, XLogP of -2.63, 3 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carbonyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 175676815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).