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

C14H23N2O5P — CID 118476572

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

1-[(2R,3S,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxy-3-methyloxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 118476572) has the molecular formula C14H23N2O5P and a molecular weight of 330.32 g/mol. Its IUPAC name is 1-[(2R,3S,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxy-3-methyloxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,3S,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxy-3-methyloxolan-2-yl]pyrimidine-2,4-dione
• PubChem CID: 118476572
• Molecular Formula: C14H23N2O5P
• Molecular Weight: 330.32 g/mol
• Exact Mass: 330.13
• IUPAC Name: 1-[(2R,3S,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxy-3-methyloxolan-2-yl]pyrimidine-2,4-dione
• SMILES: C=P(C)(C)CC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@](C)(O)[C@@H]1O
• InChI: InChI=1S/C14H23N2O5P/c1-14(20)11(18)9(6-8-22(2,3)4)21-12(14)16-7-5-10(17)15-13(16)19/h5,7,9,11-12,18,20H,2,6,8H2,1,3-4H3,(H,15,17,19)/t9-,11-,12-,14+/m1/s1
• InChIKey: VXMICCVUWZWPND-LHMODEAPSA-N
• XLogP: -0.35
• TPSA: 104.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	330.32
LogP ≤ 5	-0.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[(2R,3S,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxy-3-methyloxolan-2-yl]pyrimidine-2,4-dione (CID 118476572) is 1-[(2R,3S,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxy-3-methyloxolan-2-yl]pyrimidine-2,4-dione.

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

The canonical SMILES for 1-[(2R,3S,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxy-3-methyloxolan-2-yl]pyrimidine-2,4-dione is C=P(C)(C)CC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@](C)(O)[C@@H]1O.

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

The InChIKey is VXMICCVUWZWPND-LHMODEAPSA-N. The full InChI is InChI=1S/C14H23N2O5P/c1-14(20)11(18)9(6-8-22(2,3)4)21-12(14)16-7-5-10(17)15-13(16)19/h5,7,9,11-12,18,20H,2,6,8H2,1,3-4H3,(H,15,17,19)/t9-,11-,12-,14+/m1/s1.

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

1-[(2R,3S,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxy-3-methyloxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 330.32 g/mol, XLogP of -0.35, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3S,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxy-3-methyloxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 118476572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).