(2R)-N-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-formamido-3-pyridin-3-ylpropanamide

C18H22N6O6 — CID 46903675

IUPAC(2R)-N-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-formamido-3-pyridin-3-ylpropanamide
SMILESNc1ccn([C@@H]2O[C@H](CNC(=O)[C@@H](Cc3cccnc3)NC=O)[C@@H](O)[C@H]2O)c(=O)n1
InChIInChI=1S/C18H22N6O6/c19-13-3-5-24(18(29)23-13)17-15(27)14(26)12(30-17)8-21-16(28)11(22-9-25)6-10-2-1-4-20-7-10/h1-5,7,9,11-12,14-15,17,26-27H,6,8H2,(H,21,28)(H,22,25)(H2,19,23,29)/t11-,12-,14-,15-,17-/m1/s1
InChIKeyQPXJNXUAZUUTBC-TYRDWNCCSA-N
MW418.41 g/mol
LogP-2.69
Rot. Bonds8

About (2R)-N-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-formamido-3-pyridin-3-ylpropanamide

(2R)-N-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-formamido-3-pyridin-3-ylpropanamide (PubChem CID 46903675) has the molecular formula C18H22N6O6 and a molecular weight of 418.41 g/mol. Its IUPAC name is (2R)-N-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-formamido-3-pyridin-3-ylpropanamide.

Molecular Properties

Compound Name(2R)-N-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-formamido-3-pyridin-3-ylpropanamide
PubChem CID46903675
Molecular FormulaC18H22N6O6
Molecular Weight418.41 g/mol
Exact Mass418.16
IUPAC Name(2R)-N-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-formamido-3-pyridin-3-ylpropanamide
SMILESNc1ccn([C@@H]2O[C@H](CNC(=O)[C@@H](Cc3cccnc3)NC=O)[C@@H](O)[C@H]2O)c(=O)n1
InChIInChI=1S/C18H22N6O6/c19-13-3-5-24(18(29)23-13)17-15(27)14(26)12(30-17)8-21-16(28)11(22-9-25)6-10-2-1-4-20-7-10/h1-5,7,9,11-12,14-15,17,26-27H,6,8H2,(H,21,28)(H,22,25)(H2,19,23,29)/t11-,12-,14-,15-,17-/m1/s1
InChIKeyQPXJNXUAZUUTBC-TYRDWNCCSA-N
XLogP-2.69
TPSA181.69 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 5-2.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2R)-N-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-formamido-3-pyridin-3-ylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-formamido-3-pyridin-3-ylpropanamide?
The IUPAC name of (2R)-N-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-formamido-3-pyridin-3-ylpropanamide (CID 46903675) is (2R)-N-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-formamido-3-pyridin-3-ylpropanamide.
What is the SMILES notation for (2R)-N-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-formamido-3-pyridin-3-ylpropanamide?
The canonical SMILES for (2R)-N-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-formamido-3-pyridin-3-ylpropanamide is Nc1ccn([C@@H]2O[C@H](CNC(=O)[C@@H](Cc3cccnc3)NC=O)[C@@H](O)[C@H]2O)c(=O)n1.
What is the InChIKey of (2R)-N-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-formamido-3-pyridin-3-ylpropanamide?
The InChIKey is QPXJNXUAZUUTBC-TYRDWNCCSA-N. The full InChI is InChI=1S/C18H22N6O6/c19-13-3-5-24(18(29)23-13)17-15(27)14(26)12(30-17)8-21-16(28)11(22-9-25)6-10-2-1-4-20-7-10/h1-5,7,9,11-12,14-15,17,26-27H,6,8H2,(H,21,28)(H,22,25)(H2,19,23,29)/t11-,12-,14-,15-,17-/m1/s1.
What are the key properties of (2R)-N-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-formamido-3-pyridin-3-ylpropanamide?
(2R)-N-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-formamido-3-pyridin-3-ylpropanamide has a molecular weight of 418.41 g/mol, XLogP of -2.69, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-formamido-3-pyridin-3-ylpropanamide is sourced from PubChem (CID 46903675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).