6-acetamido-9-[[4-[3-[6-amino-3-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]prop-2-ynoxy]-4-oxobutyl]disulfanyl]-3-(1-carboxypropylcarbamoyl)-5-oxononanoic acid

C32H48N5O22P3S2 — CID 58214233

About 6-acetamido-9-[[4-[3-[6-amino-3-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]prop-2-ynoxy]-4-oxobutyl]disulfanyl]-3-(1-carboxypropylcarbamoyl)-5-oxononanoic acid

6-acetamido-9-[[4-[3-[6-amino-3-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]prop-2-ynoxy]-4-oxobutyl]disulfanyl]-3-(1-carboxypropylcarbamoyl)-5-oxononanoic acid (PubChem CID 58214233) has the molecular formula C32H48N5O22P3S2 and a molecular weight of 1011.80 g/mol. Its IUPAC name is 6-acetamido-9-[[4-[3-[6-amino-3-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]prop-2-ynoxy]-4-oxobutyl]disulfanyl]-3-(1-carboxypropylcarbamoyl)-5-oxononanoic acid.

Molecular Properties

• Compound Name: 6-acetamido-9-[[4-[3-[6-amino-3-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]prop-2-ynoxy]-4-oxobutyl]disulfanyl]-3-(1-carboxypropylcarbamoyl)-5-oxononanoic acid
• PubChem CID: 58214233
• Molecular Formula: C32H48N5O22P3S2
• Molecular Weight: 1011.80 g/mol
• Exact Mass: 1011.14
• IUPAC Name: 6-acetamido-9-[[4-[3-[6-amino-3-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]prop-2-ynoxy]-4-oxobutyl]disulfanyl]-3-(1-carboxypropylcarbamoyl)-5-oxononanoic acid
• SMILES: CCC(NC(=O)C(CC(=O)O)CC(=O)C(CCCSSCCCC(=O)OCC#Cc1cc(N)nc(=O)n1C1CC(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1)NC(C)=O)C(=O)O
• InChI: InChI=1S/C32H48N5O22P3S2/c1-3-21(31(45)46)35-30(44)19(14-28(41)42)13-23(39)22(34-18(2)38)8-5-11-63-64-12-6-9-29(43)55-10-4-7-20-15-26(33)36-32(47)37(20)27-16-24(40)25(57-27)17-56-61(51,52)59-62(53,54)58-60(48,49)50/h15,19,21-22,24-25,27,40H,3,5-6,8-14,16-17H2,1-2H3,(H,34,38)(H,35,44)(H,41,42)(H,45,46)(H,51,52)(H,53,54)(H2,33,36,47)(H2,48,49,50)
• InChIKey: PDLQTXYCOLAQRR-UHFFFAOYSA-N
• XLogP: 0.19
• TPSA: 426.36 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 21
• Rotatable Bonds: 28
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1011.80
LogP ≤ 5	0.19
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-acetamido-9-[[4-[3-[6-amino-3-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]prop-2-ynoxy]-4-oxobutyl]disulfanyl]-3-(1-carboxypropylcarbamoyl)-5-oxononanoic acid?

The IUPAC name of 6-acetamido-9-[[4-[3-[6-amino-3-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]prop-2-ynoxy]-4-oxobutyl]disulfanyl]-3-(1-carboxypropylcarbamoyl)-5-oxononanoic acid (CID 58214233) is 6-acetamido-9-[[4-[3-[6-amino-3-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]prop-2-ynoxy]-4-oxobutyl]disulfanyl]-3-(1-carboxypropylcarbamoyl)-5-oxononanoic acid.

What is the SMILES notation for 6-acetamido-9-[[4-[3-[6-amino-3-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]prop-2-ynoxy]-4-oxobutyl]disulfanyl]-3-(1-carboxypropylcarbamoyl)-5-oxononanoic acid?

The canonical SMILES for 6-acetamido-9-[[4-[3-[6-amino-3-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]prop-2-ynoxy]-4-oxobutyl]disulfanyl]-3-(1-carboxypropylcarbamoyl)-5-oxononanoic acid is CCC(NC(=O)C(CC(=O)O)CC(=O)C(CCCSSCCCC(=O)OCC#Cc1cc(N)nc(=O)n1C1CC(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1)NC(C)=O)C(=O)O.

What is the InChIKey of 6-acetamido-9-[[4-[3-[6-amino-3-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]prop-2-ynoxy]-4-oxobutyl]disulfanyl]-3-(1-carboxypropylcarbamoyl)-5-oxononanoic acid?

The InChIKey is PDLQTXYCOLAQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48N5O22P3S2/c1-3-21(31(45)46)35-30(44)19(14-28(41)42)13-23(39)22(34-18(2)38)8-5-11-63-64-12-6-9-29(43)55-10-4-7-20-15-26(33)36-32(47)37(20)27-16-24(40)25(57-27)17-56-61(51,52)59-62(53,54)58-60(48,49)50/h15,19,21-22,24-25,27,40H,3,5-6,8-14,16-17H2,1-2H3,(H,34,38)(H,35,44)(H,41,42)(H,45,46)(H,51,52)(H,53,54)(H2,33,36,47)(H2,48,49,50).

What are the key properties of 6-acetamido-9-[[4-[3-[6-amino-3-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]prop-2-ynoxy]-4-oxobutyl]disulfanyl]-3-(1-carboxypropylcarbamoyl)-5-oxononanoic acid?

6-acetamido-9-[[4-[3-[6-amino-3-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]prop-2-ynoxy]-4-oxobutyl]disulfanyl]-3-(1-carboxypropylcarbamoyl)-5-oxononanoic acid has a molecular weight of 1011.80 g/mol, XLogP of 0.19, 28 rotatable bonds, 10 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 6-acetamido-9-[[4-[3-[6-amino-3-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]prop-2-ynoxy]-4-oxobutyl]disulfanyl]-3-(1-carboxypropylcarbamoyl)-5-oxononanoic acid is sourced from PubChem (CID 58214233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).