3-[(2S,3S,4R,5R)-1-acetyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-2,6-dioxopyrimidine-4-carboxamide

C12H16N4O7 — CID 11566094

IUPAC3-[(2S,3S,4R,5R)-1-acetyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-2,6-dioxopyrimidine-4-carboxamide
SMILESCC(=O)N1[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1n1c(C(N)=O)cc(=O)[nH]c1=O
InChIInChI=1S/C12H16N4O7/c1-4(18)15-6(3-17)8(20)9(21)11(15)16-5(10(13)22)2-7(19)14-12(16)23/h2,6,8-9,11,17,20-21H,3H2,1H3,(H2,13,22)(H,14,19,23)/t6-,8-,9-,11+/m1/s1
InChIKeyWJQQHGOJUCDSQC-AAQQEJRNSA-N
MW328.28 g/mol
LogP-3.92
Rot. Bonds3

About 3-[(2S,3S,4R,5R)-1-acetyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-2,6-dioxopyrimidine-4-carboxamide

3-[(2S,3S,4R,5R)-1-acetyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-2,6-dioxopyrimidine-4-carboxamide (PubChem CID 11566094) has the molecular formula C12H16N4O7 and a molecular weight of 328.28 g/mol. Its IUPAC name is 3-[(2S,3S,4R,5R)-1-acetyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-2,6-dioxopyrimidine-4-carboxamide.

Molecular Properties

Compound Name3-[(2S,3S,4R,5R)-1-acetyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-2,6-dioxopyrimidine-4-carboxamide
PubChem CID11566094
Molecular FormulaC12H16N4O7
Molecular Weight328.28 g/mol
Exact Mass328.10
IUPAC Name3-[(2S,3S,4R,5R)-1-acetyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-2,6-dioxopyrimidine-4-carboxamide
SMILESCC(=O)N1[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1n1c(C(N)=O)cc(=O)[nH]c1=O
InChIInChI=1S/C12H16N4O7/c1-4(18)15-6(3-17)8(20)9(21)11(15)16-5(10(13)22)2-7(19)14-12(16)23/h2,6,8-9,11,17,20-21H,3H2,1H3,(H2,13,22)(H,14,19,23)/t6-,8-,9-,11+/m1/s1
InChIKeyWJQQHGOJUCDSQC-AAQQEJRNSA-N
XLogP-3.92
TPSA178.95 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.28
LogP ≤ 5-3.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3S,4R,5R)-1-acetyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-2,6-dioxopyrimidine-4-carboxamide?
The IUPAC name of 3-[(2S,3S,4R,5R)-1-acetyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-2,6-dioxopyrimidine-4-carboxamide (CID 11566094) is 3-[(2S,3S,4R,5R)-1-acetyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-2,6-dioxopyrimidine-4-carboxamide.
What is the SMILES notation for 3-[(2S,3S,4R,5R)-1-acetyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-2,6-dioxopyrimidine-4-carboxamide?
The canonical SMILES for 3-[(2S,3S,4R,5R)-1-acetyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-2,6-dioxopyrimidine-4-carboxamide is CC(=O)N1[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1n1c(C(N)=O)cc(=O)[nH]c1=O.
What is the InChIKey of 3-[(2S,3S,4R,5R)-1-acetyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-2,6-dioxopyrimidine-4-carboxamide?
The InChIKey is WJQQHGOJUCDSQC-AAQQEJRNSA-N. The full InChI is InChI=1S/C12H16N4O7/c1-4(18)15-6(3-17)8(20)9(21)11(15)16-5(10(13)22)2-7(19)14-12(16)23/h2,6,8-9,11,17,20-21H,3H2,1H3,(H2,13,22)(H,14,19,23)/t6-,8-,9-,11+/m1/s1.
What are the key properties of 3-[(2S,3S,4R,5R)-1-acetyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-2,6-dioxopyrimidine-4-carboxamide?
3-[(2S,3S,4R,5R)-1-acetyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-2,6-dioxopyrimidine-4-carboxamide has a molecular weight of 328.28 g/mol, XLogP of -3.92, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3S,4R,5R)-1-acetyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-2,6-dioxopyrimidine-4-carboxamide is sourced from PubChem (CID 11566094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).