3-[[cyclopropyl(ethoxy)phosphoryl]methyl]-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-prop-1-ynylthieno[2,3-d]pyrimidine-2,4-dione

C30H37N2O7PS — CID 155671936

About 3-[[cyclopropyl(ethoxy)phosphoryl]methyl]-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-prop-1-ynylthieno[2,3-d]pyrimidine-2,4-dione

3-[[cyclopropyl(ethoxy)phosphoryl]methyl]-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-prop-1-ynylthieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 155671936) has the molecular formula C30H37N2O7PS and a molecular weight of 600.67 g/mol. Its IUPAC name is 3-[[cyclopropyl(ethoxy)phosphoryl]methyl]-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-prop-1-ynylthieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[[cyclopropyl(ethoxy)phosphoryl]methyl]-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-prop-1-ynylthieno[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 155671936
• Molecular Formula: C30H37N2O7PS
• Molecular Weight: 600.67 g/mol
• Exact Mass: 600.21
• IUPAC Name: 3-[[cyclopropyl(ethoxy)phosphoryl]methyl]-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-prop-1-ynylthieno[2,3-d]pyrimidine-2,4-dione
• SMILES: CC#Cc1sc2c(c1C)c(=O)n(C[P@@](=O)(OCC)C1CC1)c(=O)n2C[C@H](OC1CCOCC1)c1ccccc1OC
• InChI: InChI=1S/C30H37N2O7PS/c1-5-9-26-20(3)27-28(33)32(19-40(35,38-6-2)22-12-13-22)30(34)31(29(27)41-26)18-25(39-21-14-16-37-17-15-21)23-10-7-8-11-24(23)36-4/h7-8,10-11,21-22,25H,6,12-19H2,1-4H3/t25-,40+/m0/s1
• InChIKey: RSMVZRXNWBKSHF-JNNQIRNFSA-N
• XLogP: 5.28
• TPSA: 97.99 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.67
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[cyclopropyl(ethoxy)phosphoryl]methyl]-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-prop-1-ynylthieno[2,3-d]pyrimidine-2,4-dione?

The IUPAC name of 3-[[cyclopropyl(ethoxy)phosphoryl]methyl]-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-prop-1-ynylthieno[2,3-d]pyrimidine-2,4-dione (CID 155671936) is 3-[[cyclopropyl(ethoxy)phosphoryl]methyl]-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-prop-1-ynylthieno[2,3-d]pyrimidine-2,4-dione.

What is the SMILES notation for 3-[[cyclopropyl(ethoxy)phosphoryl]methyl]-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-prop-1-ynylthieno[2,3-d]pyrimidine-2,4-dione?

The canonical SMILES for 3-[[cyclopropyl(ethoxy)phosphoryl]methyl]-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-prop-1-ynylthieno[2,3-d]pyrimidine-2,4-dione is CC#Cc1sc2c(c1C)c(=O)n(C[P@@](=O)(OCC)C1CC1)c(=O)n2C[C@H](OC1CCOCC1)c1ccccc1OC.

What is the InChIKey of 3-[[cyclopropyl(ethoxy)phosphoryl]methyl]-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-prop-1-ynylthieno[2,3-d]pyrimidine-2,4-dione?

The InChIKey is RSMVZRXNWBKSHF-JNNQIRNFSA-N. The full InChI is InChI=1S/C30H37N2O7PS/c1-5-9-26-20(3)27-28(33)32(19-40(35,38-6-2)22-12-13-22)30(34)31(29(27)41-26)18-25(39-21-14-16-37-17-15-21)23-10-7-8-11-24(23)36-4/h7-8,10-11,21-22,25H,6,12-19H2,1-4H3/t25-,40+/m0/s1.

What are the key properties of 3-[[cyclopropyl(ethoxy)phosphoryl]methyl]-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-prop-1-ynylthieno[2,3-d]pyrimidine-2,4-dione?

3-[[cyclopropyl(ethoxy)phosphoryl]methyl]-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-prop-1-ynylthieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 600.67 g/mol, XLogP of 5.28, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[cyclopropyl(ethoxy)phosphoryl]methyl]-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-prop-1-ynylthieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 155671936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).