5-[4-[3-[4-amino-1-[(2R,4R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-(methoxymethoxy)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynoxymethyldisulfanyl]-4-methylpentanoyl]-2-(3-amino-6-imino-4,5-dimethylxanthen-9-yl)benzoic acid

About 5-[4-[3-[4-amino-1-[(2R,4R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-(methoxymethoxy)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynoxymethyldisulfanyl]-4-methylpentanoyl]-2-(3-amino-6-imino-4,5-dimethylxanthen-9-yl)benzoic acid

5-[4-[3-[4-amino-1-[(2R,4R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-(methoxymethoxy)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynoxymethyldisulfanyl]-4-methylpentanoyl]-2-(3-amino-6-imino-4,5-dimethylxanthen-9-yl)benzoic acid (PubChem CID 167669720) has the molecular formula C43H50N5O19P3S2 and a molecular weight of 1097.94 g/mol. Its IUPAC name is 5-[4-[3-[4-amino-1-[(2R,4R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-(methoxymethoxy)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynoxymethyldisulfanyl]-4-methylpentanoyl]-2-(3-amino-6-imino-4,5-dimethylxanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name	5-[4-[3-[4-amino-1-[(2R,4R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-(methoxymethoxy)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynoxymethyldisulfanyl]-4-methylpentanoyl]-2-(3-amino-6-imino-4,5-dimethylxanthen-9-yl)benzoic acid
PubChem CID	167669720
Molecular Formula	C43H50N5O19P3S2
Molecular Weight	1097.94 g/mol
Exact Mass	1097.18
IUPAC Name	5-[4-[3-[4-amino-1-[(2R,4R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-(methoxymethoxy)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynoxymethyldisulfanyl]-4-methylpentanoyl]-2-(3-amino-6-imino-4,5-dimethylxanthen-9-yl)benzoic acid
SMILES	[H]/N=c1\ccc2c(-c3ccc(C(=O)CCC(C)(C)SSCOCC#Cc4cn([C@H]5C[C@@H](OCOC)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O5)c(=O)nc4N)cc3C(=O)O)c3ccc(N)c(C)c3oc-2c1C
InChI	InChI=1S/C43H50N5O19P3S2/c1-23-31(44)12-10-28-37(29-11-13-32(45)24(2)39(29)65-38(23)28)27-9-8-25(17-30(27)41(50)51)33(49)14-15-43(3,4)72-71-22-61-16-6-7-26-19-48(42(52)47-40(26)46)36-18-34(62-21-60-5)35(64-36)20-63-69(56,57)67-70(58,59)66-68(53,54)55/h8-13,17,19,34-36,44H,14-16,18,20-22,45H2,1-5H3,(H,50,51)(H,56,57)(H,58,59)(H2,46,47,52)(H2,53,54,55)/b44-31+/t34-,35-,36-/m1/s1
InChIKey	YZJQBGXDWGWCKE-BGIIGCTQSA-N
XLogP	6.49
TPSA	375.03 Å²
H-Bond Donors	8
H-Bond Acceptors	21
Rotatable Bonds	22
Heavy Atoms	72
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1097.94
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-[4-amino-1-[(2R,4R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-(methoxymethoxy)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynoxymethyldisulfanyl]-4-methylpentanoyl]-2-(3-amino-6-imino-4,5-dimethylxanthen-9-yl)benzoic acid?

The IUPAC name of 5-[4-[3-[4-amino-1-[(2R,4R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-(methoxymethoxy)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynoxymethyldisulfanyl]-4-methylpentanoyl]-2-(3-amino-6-imino-4,5-dimethylxanthen-9-yl)benzoic acid (CID 167669720) is 5-[4-[3-[4-amino-1-[(2R,4R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-(methoxymethoxy)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynoxymethyldisulfanyl]-4-methylpentanoyl]-2-(3-amino-6-imino-4,5-dimethylxanthen-9-yl)benzoic acid.

What is the SMILES notation for 5-[4-[3-[4-amino-1-[(2R,4R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-(methoxymethoxy)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynoxymethyldisulfanyl]-4-methylpentanoyl]-2-(3-amino-6-imino-4,5-dimethylxanthen-9-yl)benzoic acid?

The canonical SMILES for 5-[4-[3-[4-amino-1-[(2R,4R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-(methoxymethoxy)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynoxymethyldisulfanyl]-4-methylpentanoyl]-2-(3-amino-6-imino-4,5-dimethylxanthen-9-yl)benzoic acid is [H]/N=c1\ccc2c(-c3ccc(C(=O)CCC(C)(C)SSCOCC#Cc4cn([C@H]5C[C@@H](OCOC)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O5)c(=O)nc4N)cc3C(=O)O)c3ccc(N)c(C)c3oc-2c1C.

What is the InChIKey of 5-[4-[3-[4-amino-1-[(2R,4R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-(methoxymethoxy)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynoxymethyldisulfanyl]-4-methylpentanoyl]-2-(3-amino-6-imino-4,5-dimethylxanthen-9-yl)benzoic acid?

The InChIKey is YZJQBGXDWGWCKE-BGIIGCTQSA-N. The full InChI is InChI=1S/C43H50N5O19P3S2/c1-23-31(44)12-10-28-37(29-11-13-32(45)24(2)39(29)65-38(23)28)27-9-8-25(17-30(27)41(50)51)33(49)14-15-43(3,4)72-71-22-61-16-6-7-26-19-48(42(52)47-40(26)46)36-18-34(62-21-60-5)35(64-36)20-63-69(56,57)67-70(58,59)66-68(53,54)55/h8-13,17,19,34-36,44H,14-16,18,20-22,45H2,1-5H3,(H,50,51)(H,56,57)(H,58,59)(H2,46,47,52)(H2,53,54,55)/b44-31+/t34-,35-,36-/m1/s1.

What are the key properties of 5-[4-[3-[4-amino-1-[(2R,4R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-(methoxymethoxy)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynoxymethyldisulfanyl]-4-methylpentanoyl]-2-(3-amino-6-imino-4,5-dimethylxanthen-9-yl)benzoic acid?

Where does this data come from?

All data for 5-[4-[3-[4-amino-1-[(2R,4R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-(methoxymethoxy)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynoxymethyldisulfanyl]-4-methylpentanoyl]-2-(3-amino-6-imino-4,5-dimethylxanthen-9-yl)benzoic acid is sourced from PubChem (CID 167669720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).