N-[(2R,3R,4R,5R,6R)-2-[4-[[(E)-7-[(2R,3S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-[hydroxy(methoxy)phosphinothioyl]oxy-5-(methoxymethyl)oxolan-3-yl]hept-5-enyl]carbamoylamino]butoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

C31H52N5O14PS — CID 174092152

About N-[(2R,3R,4R,5R,6R)-2-[4-[[(E)-7-[(2R,3S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-[hydroxy(methoxy)phosphinothioyl]oxy-5-(methoxymethyl)oxolan-3-yl]hept-5-enyl]carbamoylamino]butoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

N-[(2R,3R,4R,5R,6R)-2-[4-[[(E)-7-[(2R,3S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-[hydroxy(methoxy)phosphinothioyl]oxy-5-(methoxymethyl)oxolan-3-yl]hept-5-enyl]carbamoylamino]butoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (PubChem CID 174092152) has the molecular formula C31H52N5O14PS and a molecular weight of 781.82 g/mol. Its IUPAC name is N-[(2R,3R,4R,5R,6R)-2-[4-[[(E)-7-[(2R,3S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-[hydroxy(methoxy)phosphinothioyl]oxy-5-(methoxymethyl)oxolan-3-yl]hept-5-enyl]carbamoylamino]butoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2R,3R,4R,5R,6R)-2-[4-[[(E)-7-[(2R,3S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-[hydroxy(methoxy)phosphinothioyl]oxy-5-(methoxymethyl)oxolan-3-yl]hept-5-enyl]carbamoylamino]butoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• PubChem CID: 174092152
• Molecular Formula: C31H52N5O14PS
• Molecular Weight: 781.82 g/mol
• Exact Mass: 781.30
• IUPAC Name: N-[(2R,3R,4R,5R,6R)-2-[4-[[(E)-7-[(2R,3S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-[hydroxy(methoxy)phosphinothioyl]oxy-5-(methoxymethyl)oxolan-3-yl]hept-5-enyl]carbamoylamino]butoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• SMILES: COC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](C/C=C/CCCCNC(=O)NCCCCO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)C1OP(O)(=S)OC
• InChI: InChI=1S/C31H52N5O14PS/c1-19(38)34-24-26(41)25(40)21(17-37)49-29(24)47-16-10-9-14-33-30(42)32-13-8-6-4-5-7-11-20-27(50-51(44,52)46-3)22(18-45-2)48-28(20)36-15-12-23(39)35-31(36)43/h5,7,12,15,20-22,24-29,37,40-41H,4,6,8-11,13-14,16-18H2,1-3H3,(H,34,38)(H,44,52)(H2,32,33,42)(H,35,39,43)/b7-5+/t20-,21+,22+,24+,25-,26+,27?,28+,29+,51?/m0/s1
• InChIKey: CZIDZQIBNBZNNJ-HICYUQNDSA-N
• XLogP: -0.90
• TPSA: 261.39 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	781.82
LogP ≤ 5	-0.90
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4R,5R,6R)-2-[4-[[(E)-7-[(2R,3S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-[hydroxy(methoxy)phosphinothioyl]oxy-5-(methoxymethyl)oxolan-3-yl]hept-5-enyl]carbamoylamino]butoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

The IUPAC name of N-[(2R,3R,4R,5R,6R)-2-[4-[[(E)-7-[(2R,3S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-[hydroxy(methoxy)phosphinothioyl]oxy-5-(methoxymethyl)oxolan-3-yl]hept-5-enyl]carbamoylamino]butoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (CID 174092152) is N-[(2R,3R,4R,5R,6R)-2-[4-[[(E)-7-[(2R,3S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-[hydroxy(methoxy)phosphinothioyl]oxy-5-(methoxymethyl)oxolan-3-yl]hept-5-enyl]carbamoylamino]butoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

What is the SMILES notation for N-[(2R,3R,4R,5R,6R)-2-[4-[[(E)-7-[(2R,3S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-[hydroxy(methoxy)phosphinothioyl]oxy-5-(methoxymethyl)oxolan-3-yl]hept-5-enyl]carbamoylamino]butoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

The canonical SMILES for N-[(2R,3R,4R,5R,6R)-2-[4-[[(E)-7-[(2R,3S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-[hydroxy(methoxy)phosphinothioyl]oxy-5-(methoxymethyl)oxolan-3-yl]hept-5-enyl]carbamoylamino]butoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is COC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](C/C=C/CCCCNC(=O)NCCCCO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)C1OP(O)(=S)OC.

What is the InChIKey of N-[(2R,3R,4R,5R,6R)-2-[4-[[(E)-7-[(2R,3S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-[hydroxy(methoxy)phosphinothioyl]oxy-5-(methoxymethyl)oxolan-3-yl]hept-5-enyl]carbamoylamino]butoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

The InChIKey is CZIDZQIBNBZNNJ-HICYUQNDSA-N. The full InChI is InChI=1S/C31H52N5O14PS/c1-19(38)34-24-26(41)25(40)21(17-37)49-29(24)47-16-10-9-14-33-30(42)32-13-8-6-4-5-7-11-20-27(50-51(44,52)46-3)22(18-45-2)48-28(20)36-15-12-23(39)35-31(36)43/h5,7,12,15,20-22,24-29,37,40-41H,4,6,8-11,13-14,16-18H2,1-3H3,(H,34,38)(H,44,52)(H2,32,33,42)(H,35,39,43)/b7-5+/t20-,21+,22+,24+,25-,26+,27?,28+,29+,51?/m0/s1.

What are the key properties of N-[(2R,3R,4R,5R,6R)-2-[4-[[(E)-7-[(2R,3S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-[hydroxy(methoxy)phosphinothioyl]oxy-5-(methoxymethyl)oxolan-3-yl]hept-5-enyl]carbamoylamino]butoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

N-[(2R,3R,4R,5R,6R)-2-[4-[[(E)-7-[(2R,3S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-[hydroxy(methoxy)phosphinothioyl]oxy-5-(methoxymethyl)oxolan-3-yl]hept-5-enyl]carbamoylamino]butoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide has a molecular weight of 781.82 g/mol, XLogP of -0.90, 21 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3R,4R,5R,6R)-2-[4-[[(E)-7-[(2R,3S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-[hydroxy(methoxy)phosphinothioyl]oxy-5-(methoxymethyl)oxolan-3-yl]hept-5-enyl]carbamoylamino]butoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 174092152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).