5-[2-[2-[2-[2-[3-[3-[4-amino-1-[(2R,4R,5R)-3-hydroxy-4-phosphonooxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-[3-imino-5-sulfo-4-(5-sulfopentylsulfonyl)xanthen-9-yl]benzoic acid

C49H64N6O28P2S3 — CID 158275496

About 5-[2-[2-[2-[2-[3-[3-[4-amino-1-[(2R,4R,5R)-3-hydroxy-4-phosphonooxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-[3-imino-5-sulfo-4-(5-sulfopentylsulfonyl)xanthen-9-yl]benzoic acid

5-[2-[2-[2-[2-[3-[3-[4-amino-1-[(2R,4R,5R)-3-hydroxy-4-phosphonooxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-[3-imino-5-sulfo-4-(5-sulfopentylsulfonyl)xanthen-9-yl]benzoic acid (PubChem CID 158275496) has the molecular formula C49H64N6O28P2S3 and a molecular weight of 1343.21 g/mol. Its IUPAC name is 5-[2-[2-[2-[2-[3-[3-[4-amino-1-[(2R,4R,5R)-3-hydroxy-4-phosphonooxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-[3-imino-5-sulfo-4-(5-sulfopentylsulfonyl)xanthen-9-yl]benzoic acid.

Molecular Properties

• Compound Name: 5-[2-[2-[2-[2-[3-[3-[4-amino-1-[(2R,4R,5R)-3-hydroxy-4-phosphonooxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-[3-imino-5-sulfo-4-(5-sulfopentylsulfonyl)xanthen-9-yl]benzoic acid
• PubChem CID: 158275496
• Molecular Formula: C49H64N6O28P2S3
• Molecular Weight: 1343.21 g/mol
• Exact Mass: 1342.24
• IUPAC Name: 5-[2-[2-[2-[2-[3-[3-[4-amino-1-[(2R,4R,5R)-3-hydroxy-4-phosphonooxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-[3-imino-5-sulfo-4-(5-sulfopentylsulfonyl)xanthen-9-yl]benzoic acid
• SMILES: [H]/N=c1\ccc2c(-c3ccc(C(=O)NCCOCCOCCOCCOCCC(=O)NCCCc4cn([C@@H]5O[C@H](COP(=O)(O)O)[C@H](OP(=O)(O)O)C5O)c(=O)nc4N)cc3C(=O)O)c3cccc(S(=O)(=O)O)c3oc-2c1S(=O)(=O)CCCCCS(=O)(=O)O
• InChI: InChI=1S/C49H64N6O28P2S3/c50-35-12-11-33-39(32-7-4-8-37(88(73,74)75)41(32)82-42(33)44(35)86(68,69)24-2-1-3-25-87(70,71)72)31-10-9-29(26-34(31)48(59)60)46(58)53-15-17-77-19-21-79-23-22-78-20-18-76-16-13-38(56)52-14-5-6-30-27-55(49(61)54-45(30)51)47-40(57)43(83-85(65,66)67)36(81-47)28-80-84(62,63)64/h4,7-12,26-27,36,40,43,47,50,57H,1-3,5-6,13-25,28H2,(H,52,56)(H,53,58)(H,59,60)(H2,51,54,61)(H2,62,63,64)(H2,65,66,67)(H,70,71,72)(H,73,74,75)/b50-35+/t36-,40?,43+,47-/m1/s1
• InChIKey: OLMHJZYVQNQHFJ-PPEVWJSFSA-N
• XLogP: 0.38
• TPSA: 536.18 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 25
• Rotatable Bonds: 36
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1343.21
LogP ≤ 5	0.38
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[2-[2-[3-[3-[4-amino-1-[(2R,4R,5R)-3-hydroxy-4-phosphonooxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-[3-imino-5-sulfo-4-(5-sulfopentylsulfonyl)xanthen-9-yl]benzoic acid?

The IUPAC name of 5-[2-[2-[2-[2-[3-[3-[4-amino-1-[(2R,4R,5R)-3-hydroxy-4-phosphonooxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-[3-imino-5-sulfo-4-(5-sulfopentylsulfonyl)xanthen-9-yl]benzoic acid (CID 158275496) is 5-[2-[2-[2-[2-[3-[3-[4-amino-1-[(2R,4R,5R)-3-hydroxy-4-phosphonooxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-[3-imino-5-sulfo-4-(5-sulfopentylsulfonyl)xanthen-9-yl]benzoic acid.

What is the SMILES notation for 5-[2-[2-[2-[2-[3-[3-[4-amino-1-[(2R,4R,5R)-3-hydroxy-4-phosphonooxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-[3-imino-5-sulfo-4-(5-sulfopentylsulfonyl)xanthen-9-yl]benzoic acid?

The canonical SMILES for 5-[2-[2-[2-[2-[3-[3-[4-amino-1-[(2R,4R,5R)-3-hydroxy-4-phosphonooxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-[3-imino-5-sulfo-4-(5-sulfopentylsulfonyl)xanthen-9-yl]benzoic acid is [H]/N=c1\ccc2c(-c3ccc(C(=O)NCCOCCOCCOCCOCCC(=O)NCCCc4cn([C@@H]5O[C@H](COP(=O)(O)O)[C@H](OP(=O)(O)O)C5O)c(=O)nc4N)cc3C(=O)O)c3cccc(S(=O)(=O)O)c3oc-2c1S(=O)(=O)CCCCCS(=O)(=O)O.

What is the InChIKey of 5-[2-[2-[2-[2-[3-[3-[4-amino-1-[(2R,4R,5R)-3-hydroxy-4-phosphonooxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-[3-imino-5-sulfo-4-(5-sulfopentylsulfonyl)xanthen-9-yl]benzoic acid?

The InChIKey is OLMHJZYVQNQHFJ-PPEVWJSFSA-N. The full InChI is InChI=1S/C49H64N6O28P2S3/c50-35-12-11-33-39(32-7-4-8-37(88(73,74)75)41(32)82-42(33)44(35)86(68,69)24-2-1-3-25-87(70,71)72)31-10-9-29(26-34(31)48(59)60)46(58)53-15-17-77-19-21-79-23-22-78-20-18-76-16-13-38(56)52-14-5-6-30-27-55(49(61)54-45(30)51)47-40(57)43(83-85(65,66)67)36(81-47)28-80-84(62,63)64/h4,7-12,26-27,36,40,43,47,50,57H,1-3,5-6,13-25,28H2,(H,52,56)(H,53,58)(H,59,60)(H2,51,54,61)(H2,62,63,64)(H2,65,66,67)(H,70,71,72)(H,73,74,75)/b50-35+/t36-,40?,43+,47-/m1/s1.

What are the key properties of 5-[2-[2-[2-[2-[3-[3-[4-amino-1-[(2R,4R,5R)-3-hydroxy-4-phosphonooxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-[3-imino-5-sulfo-4-(5-sulfopentylsulfonyl)xanthen-9-yl]benzoic acid?

5-[2-[2-[2-[2-[3-[3-[4-amino-1-[(2R,4R,5R)-3-hydroxy-4-phosphonooxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-[3-imino-5-sulfo-4-(5-sulfopentylsulfonyl)xanthen-9-yl]benzoic acid has a molecular weight of 1343.21 g/mol, XLogP of 0.38, 36 rotatable bonds, 12 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-[2-[2-[3-[3-[4-amino-1-[(2R,4R,5R)-3-hydroxy-4-phosphonooxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-[3-imino-5-sulfo-4-(5-sulfopentylsulfonyl)xanthen-9-yl]benzoic acid is sourced from PubChem (CID 158275496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).