1-[(2R,3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-(propylaminomethyl)pyrimidine-2,4-dione

C17H30N3O5P — CID 122592751

About 1-[(2R,3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-(propylaminomethyl)pyrimidine-2,4-dione

1-[(2R,3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-(propylaminomethyl)pyrimidine-2,4-dione (PubChem CID 122592751) has the molecular formula C17H30N3O5P and a molecular weight of 387.42 g/mol. Its IUPAC name is 1-[(2R,3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-(propylaminomethyl)pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-(propylaminomethyl)pyrimidine-2,4-dione
• PubChem CID: 122592751
• Molecular Formula: C17H30N3O5P
• Molecular Weight: 387.42 g/mol
• Exact Mass: 387.19
• IUPAC Name: 1-[(2R,3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-(propylaminomethyl)pyrimidine-2,4-dione
• SMILES: C=P(C)(C)CCC1O[C@@H](n2cc(CNCCC)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C17H30N3O5P/c1-5-7-18-9-11-10-20(17(24)19-15(11)23)16-14(22)13(21)12(25-16)6-8-26(2,3)4/h10,12-14,16,18,21-22H,2,5-9H2,1,3-4H3,(H,19,23,24)/t12?,13-,14-,16-/m1/s1
• InChIKey: ATLVAJZLXOXTSH-QAJQFAIVSA-N
• XLogP: -0.25
• TPSA: 116.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.42
LogP ≤ 5	-0.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-(propylaminomethyl)pyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-(propylaminomethyl)pyrimidine-2,4-dione (CID 122592751) is 1-[(2R,3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-(propylaminomethyl)pyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-(propylaminomethyl)pyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-(propylaminomethyl)pyrimidine-2,4-dione is C=P(C)(C)CCC1O[C@@H](n2cc(CNCCC)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O.

What is the InChIKey of 1-[(2R,3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-(propylaminomethyl)pyrimidine-2,4-dione?

The InChIKey is ATLVAJZLXOXTSH-QAJQFAIVSA-N. The full InChI is InChI=1S/C17H30N3O5P/c1-5-7-18-9-11-10-20(17(24)19-15(11)23)16-14(22)13(21)12(25-16)6-8-26(2,3)4/h10,12-14,16,18,21-22H,2,5-9H2,1,3-4H3,(H,19,23,24)/t12?,13-,14-,16-/m1/s1.

What are the key properties of 1-[(2R,3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-(propylaminomethyl)pyrimidine-2,4-dione?

1-[(2R,3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-(propylaminomethyl)pyrimidine-2,4-dione has a molecular weight of 387.42 g/mol, XLogP of -0.25, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-(propylaminomethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 122592751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).