methyl 2-[[[5-[5-[3-[bis(aziridin-1-yl)phosphoryloxy]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C26H33N5O11P2 — CID 20662335

About methyl 2-[[[5-[5-[3-[bis(aziridin-1-yl)phosphoryloxy]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

methyl 2-[[[5-[5-[3-[bis(aziridin-1-yl)phosphoryloxy]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 20662335) has the molecular formula C26H33N5O11P2 and a molecular weight of 653.52 g/mol. Its IUPAC name is methyl 2-[[[5-[5-[3-[bis(aziridin-1-yl)phosphoryloxy]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: methyl 2-[[[5-[5-[3-[bis(aziridin-1-yl)phosphoryloxy]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 20662335
• Molecular Formula: C26H33N5O11P2
• Molecular Weight: 653.52 g/mol
• Exact Mass: 653.17
• IUPAC Name: methyl 2-[[[5-[5-[3-[bis(aziridin-1-yl)phosphoryloxy]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: COC(=O)C(C)NP(=O)(OCC1OC(n2cc(C#CCOP(=O)(N3CC3)N3CC3)c(=O)[nH]c2=O)CC1O)Oc1ccccc1
• InChI: InChI=1S/C26H33N5O11P2/c1-18(25(34)38-2)28-43(36,42-20-8-4-3-5-9-20)40-17-22-21(32)15-23(41-22)31-16-19(24(33)27-26(31)35)7-6-14-39-44(37,29-10-11-29)30-12-13-30/h3-5,8-9,16,18,21-23,32H,10-15,17H2,1-2H3,(H,28,36)(H,27,33,35)
• InChIKey: DTOQSFWIUZACKZ-UHFFFAOYSA-N
• XLogP: 0.65
• TPSA: 190.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.52
LogP ≤ 5	0.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[[5-[5-[3-[bis(aziridin-1-yl)phosphoryloxy]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of methyl 2-[[[5-[5-[3-[bis(aziridin-1-yl)phosphoryloxy]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 20662335) is methyl 2-[[[5-[5-[3-[bis(aziridin-1-yl)phosphoryloxy]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for methyl 2-[[[5-[5-[3-[bis(aziridin-1-yl)phosphoryloxy]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for methyl 2-[[[5-[5-[3-[bis(aziridin-1-yl)phosphoryloxy]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is COC(=O)C(C)NP(=O)(OCC1OC(n2cc(C#CCOP(=O)(N3CC3)N3CC3)c(=O)[nH]c2=O)CC1O)Oc1ccccc1.

What is the InChIKey of methyl 2-[[[5-[5-[3-[bis(aziridin-1-yl)phosphoryloxy]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is DTOQSFWIUZACKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O11P2/c1-18(25(34)38-2)28-43(36,42-20-8-4-3-5-9-20)40-17-22-21(32)15-23(41-22)31-16-19(24(33)27-26(31)35)7-6-14-39-44(37,29-10-11-29)30-12-13-30/h3-5,8-9,16,18,21-23,32H,10-15,17H2,1-2H3,(H,28,36)(H,27,33,35).

What are the key properties of methyl 2-[[[5-[5-[3-[bis(aziridin-1-yl)phosphoryloxy]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

methyl 2-[[[5-[5-[3-[bis(aziridin-1-yl)phosphoryloxy]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 653.52 g/mol, XLogP of 0.65, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[[5-[5-[3-[bis(aziridin-1-yl)phosphoryloxy]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 20662335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).