ethyl N-[2-(ethoxycarbonylamino)-1-[2-[1-[(2S,4S,5S)-4-[hydroxy(methoxy)phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]ethylamino]-1-oxohexan-3-yl]carbamate

C24H40N5O13P — CID 158477001

About ethyl N-[2-(ethoxycarbonylamino)-1-[2-[1-[(2S,4S,5S)-4-[hydroxy(methoxy)phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]ethylamino]-1-oxohexan-3-yl]carbamate

ethyl N-[2-(ethoxycarbonylamino)-1-[2-[1-[(2S,4S,5S)-4-[hydroxy(methoxy)phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]ethylamino]-1-oxohexan-3-yl]carbamate (PubChem CID 158477001) has the molecular formula C24H40N5O13P and a molecular weight of 637.58 g/mol. Its IUPAC name is ethyl N-[2-(ethoxycarbonylamino)-1-[2-[1-[(2S,4S,5S)-4-[hydroxy(methoxy)phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]ethylamino]-1-oxohexan-3-yl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[2-(ethoxycarbonylamino)-1-[2-[1-[(2S,4S,5S)-4-[hydroxy(methoxy)phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]ethylamino]-1-oxohexan-3-yl]carbamate
• PubChem CID: 158477001
• Molecular Formula: C24H40N5O13P
• Molecular Weight: 637.58 g/mol
• Exact Mass: 637.24
• IUPAC Name: ethyl N-[2-(ethoxycarbonylamino)-1-[2-[1-[(2S,4S,5S)-4-[hydroxy(methoxy)phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]ethylamino]-1-oxohexan-3-yl]carbamate
• SMILES: CCCC(NC(=O)OCC)C(NC(=O)OCC)C(=O)NCCc1cn([C@@H]2C[C@H](OP(=O)(O)OC)[C@H](CO)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C24H40N5O13P/c1-5-8-15(26-23(34)39-6-2)19(27-24(35)40-7-3)21(32)25-10-9-14-12-29(22(33)28-20(14)31)18-11-16(17(13-30)41-18)42-43(36,37)38-4/h12,15-19,30H,5-11,13H2,1-4H3,(H,25,32)(H,26,34)(H,27,35)(H,36,37)(H,28,31,33)/t15?,16-,17-,18-,19?/m0/s1
• InChIKey: HHBIRSHBYNYIOY-VOUKYHDCSA-N
• XLogP: -0.36
• TPSA: 245.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	637.58
LogP ≤ 5	-0.36
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-(ethoxycarbonylamino)-1-[2-[1-[(2S,4S,5S)-4-[hydroxy(methoxy)phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]ethylamino]-1-oxohexan-3-yl]carbamate?

The IUPAC name of ethyl N-[2-(ethoxycarbonylamino)-1-[2-[1-[(2S,4S,5S)-4-[hydroxy(methoxy)phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]ethylamino]-1-oxohexan-3-yl]carbamate (CID 158477001) is ethyl N-[2-(ethoxycarbonylamino)-1-[2-[1-[(2S,4S,5S)-4-[hydroxy(methoxy)phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]ethylamino]-1-oxohexan-3-yl]carbamate.

What is the SMILES notation for ethyl N-[2-(ethoxycarbonylamino)-1-[2-[1-[(2S,4S,5S)-4-[hydroxy(methoxy)phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]ethylamino]-1-oxohexan-3-yl]carbamate?

The canonical SMILES for ethyl N-[2-(ethoxycarbonylamino)-1-[2-[1-[(2S,4S,5S)-4-[hydroxy(methoxy)phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]ethylamino]-1-oxohexan-3-yl]carbamate is CCCC(NC(=O)OCC)C(NC(=O)OCC)C(=O)NCCc1cn([C@@H]2C[C@H](OP(=O)(O)OC)[C@H](CO)O2)c(=O)[nH]c1=O.

What is the InChIKey of ethyl N-[2-(ethoxycarbonylamino)-1-[2-[1-[(2S,4S,5S)-4-[hydroxy(methoxy)phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]ethylamino]-1-oxohexan-3-yl]carbamate?

The InChIKey is HHBIRSHBYNYIOY-VOUKYHDCSA-N. The full InChI is InChI=1S/C24H40N5O13P/c1-5-8-15(26-23(34)39-6-2)19(27-24(35)40-7-3)21(32)25-10-9-14-12-29(22(33)28-20(14)31)18-11-16(17(13-30)41-18)42-43(36,37)38-4/h12,15-19,30H,5-11,13H2,1-4H3,(H,25,32)(H,26,34)(H,27,35)(H,36,37)(H,28,31,33)/t15?,16-,17-,18-,19?/m0/s1.

What are the key properties of ethyl N-[2-(ethoxycarbonylamino)-1-[2-[1-[(2S,4S,5S)-4-[hydroxy(methoxy)phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]ethylamino]-1-oxohexan-3-yl]carbamate?

ethyl N-[2-(ethoxycarbonylamino)-1-[2-[1-[(2S,4S,5S)-4-[hydroxy(methoxy)phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]ethylamino]-1-oxohexan-3-yl]carbamate has a molecular weight of 637.58 g/mol, XLogP of -0.36, 16 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[2-(ethoxycarbonylamino)-1-[2-[1-[(2S,4S,5S)-4-[hydroxy(methoxy)phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]ethylamino]-1-oxohexan-3-yl]carbamate is sourced from PubChem (CID 158477001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).