4-amino-1-[(2R,3S,4S,5S)-5-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxopropyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one

C32H33N3O8 — CID 66991095

About 4-amino-1-[(2R,3S,4S,5S)-5-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxopropyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one

4-amino-1-[(2R,3S,4S,5S)-5-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxopropyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one (PubChem CID 66991095) has the molecular formula C32H33N3O8 and a molecular weight of 587.63 g/mol. Its IUPAC name is 4-amino-1-[(2R,3S,4S,5S)-5-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxopropyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one.

Molecular Properties

• Compound Name: 4-amino-1-[(2R,3S,4S,5S)-5-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxopropyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one
• PubChem CID: 66991095
• Molecular Formula: C32H33N3O8
• Molecular Weight: 587.63 g/mol
• Exact Mass: 587.23
• IUPAC Name: 4-amino-1-[(2R,3S,4S,5S)-5-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxopropyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one
• SMILES: COc1ccc(C(OC(C(C)=O)[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@@H](O)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C32H33N3O8/c1-19(36)28(29-26(37)27(38)30(42-29)35-18-17-25(33)34-31(35)39)43-32(20-7-5-4-6-8-20,21-9-13-23(40-2)14-10-21)22-11-15-24(41-3)16-12-22/h4-18,26-30,37-38H,1-3H3,(H2,33,34,39)/t26-,27-,28?,29-,30+/m0/s1
• InChIKey: GBDDYRVZSALNGA-HDTUDNETSA-N
• XLogP: 2.43
• TPSA: 155.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.63
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,3S,4S,5S)-5-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxopropyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one?

The IUPAC name of 4-amino-1-[(2R,3S,4S,5S)-5-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxopropyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one (CID 66991095) is 4-amino-1-[(2R,3S,4S,5S)-5-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxopropyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one.

What is the SMILES notation for 4-amino-1-[(2R,3S,4S,5S)-5-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxopropyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one?

The canonical SMILES for 4-amino-1-[(2R,3S,4S,5S)-5-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxopropyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one is COc1ccc(C(OC(C(C)=O)[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@@H](O)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 4-amino-1-[(2R,3S,4S,5S)-5-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxopropyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one?

The InChIKey is GBDDYRVZSALNGA-HDTUDNETSA-N. The full InChI is InChI=1S/C32H33N3O8/c1-19(36)28(29-26(37)27(38)30(42-29)35-18-17-25(33)34-31(35)39)43-32(20-7-5-4-6-8-20,21-9-13-23(40-2)14-10-21)22-11-15-24(41-3)16-12-22/h4-18,26-30,37-38H,1-3H3,(H2,33,34,39)/t26-,27-,28?,29-,30+/m0/s1.

What are the key properties of 4-amino-1-[(2R,3S,4S,5S)-5-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxopropyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one?

4-amino-1-[(2R,3S,4S,5S)-5-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxopropyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one has a molecular weight of 587.63 g/mol, XLogP of 2.43, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-[(2R,3S,4S,5S)-5-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxopropyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 66991095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).