2-(3-amino-6-iminoxanthen-9-yl)-4-[2-[5-[3-[1-[(2R,5R)-4-(ethylsulfinothioylmethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoylamino]pentoxymethyldisulfanyl]ethylcarbamoyl]benzoic acid

C45H54N7O20P3S4 — CID 164850461

IUPAC2-(3-amino-6-iminoxanthen-9-yl)-4-[2-[5-[3-[1-[(2R,5R)-4-(ethylsulfinothioylmethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoylamino]pentoxymethyldisulfanyl]ethylcarbamoyl]benzoic acid
SMILES[H]/N=c1\ccc2c(-c3cc(C(=O)NCCSSCOCCCCCNC(=O)NCC#Cc4cn([C@H]5CC(OCS(=S)CC)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O5)c(=O)[nH]c4=O)ccc3C(=O)O)c3ccc(N)cc3oc-2c1
InChIInChI=1S/C45H54N7O20P3S4/c1-2-79(76)26-67-37-22-39(70-38(37)24-68-74(62,63)72-75(64,65)71-73(59,60)61)52-23-28(42(54)51-45(52)58)7-6-15-50-44(57)49-14-4-3-5-17-66-25-78-77-18-16-48-41(53)27-8-11-31(43(55)56)34(19-27)40-32-12-9-29(46)20-35(32)69-36-21-30(47)10-13-33(36)40/h8-13,19-21,23,37-39,46H,2-5,14-18,22,24-26,47H2,1H3,(H,48,53)(H,55,56)(H,62,63)(H,64,65)(H2,49,50,57)(H,51,54,58)(H2,59,60,61)/b46-29+/t37?,38-,39-,79?/m1/s1
InChIKeyJTGAQUVHVVXADA-JCRFCAFUSA-N
MW1234.15 g/mol
LogP4.49
Rot. Bonds28

About 2-(3-amino-6-iminoxanthen-9-yl)-4-[2-[5-[3-[1-[(2R,5R)-4-(ethylsulfinothioylmethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoylamino]pentoxymethyldisulfanyl]ethylcarbamoyl]benzoic acid

2-(3-amino-6-iminoxanthen-9-yl)-4-[2-[5-[3-[1-[(2R,5R)-4-(ethylsulfinothioylmethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoylamino]pentoxymethyldisulfanyl]ethylcarbamoyl]benzoic acid (PubChem CID 164850461) has the molecular formula C45H54N7O20P3S4 and a molecular weight of 1234.15 g/mol. Its IUPAC name is 2-(3-amino-6-iminoxanthen-9-yl)-4-[2-[5-[3-[1-[(2R,5R)-4-(ethylsulfinothioylmethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoylamino]pentoxymethyldisulfanyl]ethylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name2-(3-amino-6-iminoxanthen-9-yl)-4-[2-[5-[3-[1-[(2R,5R)-4-(ethylsulfinothioylmethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoylamino]pentoxymethyldisulfanyl]ethylcarbamoyl]benzoic acid
PubChem CID164850461
Molecular FormulaC45H54N7O20P3S4
Molecular Weight1234.15 g/mol
Exact Mass1233.15
IUPAC Name2-(3-amino-6-iminoxanthen-9-yl)-4-[2-[5-[3-[1-[(2R,5R)-4-(ethylsulfinothioylmethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoylamino]pentoxymethyldisulfanyl]ethylcarbamoyl]benzoic acid
SMILES[H]/N=c1\ccc2c(-c3cc(C(=O)NCCSSCOCCCCCNC(=O)NCC#Cc4cn([C@H]5CC(OCS(=S)CC)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O5)c(=O)[nH]c4=O)ccc3C(=O)O)c3ccc(N)cc3oc-2c1
InChIInChI=1S/C45H54N7O20P3S4/c1-2-79(76)26-67-37-22-39(70-38(37)24-68-74(62,63)72-75(64,65)71-73(59,60)61)52-23-28(42(54)51-45(52)58)7-6-15-50-44(57)49-14-4-3-5-17-66-25-78-77-18-16-48-41(53)27-8-11-31(43(55)56)34(19-27)40-32-12-9-29(46)20-35(32)69-36-21-30(47)10-13-33(36)40/h8-13,19-21,23,37-39,46H,2-5,14-18,22,24-26,47H2,1H3,(H,48,53)(H,55,56)(H,62,63)(H,64,65)(H2,49,50,57)(H,51,54,58)(H2,59,60,61)/b46-29+/t37?,38-,39-,79?/m1/s1
InChIKeyJTGAQUVHVVXADA-JCRFCAFUSA-N
XLogP4.49
TPSA412.91 Ų
H-Bond Donors11
H-Bond Acceptors21
Rotatable Bonds28
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001234.15
LogP ≤ 54.49
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1021

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'}

Analyze 2-(3-amino-6-iminoxanthen-9-yl)-4-[2-[5-[3-[1-[(2R,5R)-4-(ethylsulfinothioylmethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoylamino]pentoxymethyldisulfanyl]ethylcarbamoyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-6-iminoxanthen-9-yl)-4-[2-[5-[3-[1-[(2R,5R)-4-(ethylsulfinothioylmethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoylamino]pentoxymethyldisulfanyl]ethylcarbamoyl]benzoic acid?
The IUPAC name of 2-(3-amino-6-iminoxanthen-9-yl)-4-[2-[5-[3-[1-[(2R,5R)-4-(ethylsulfinothioylmethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoylamino]pentoxymethyldisulfanyl]ethylcarbamoyl]benzoic acid (CID 164850461) is 2-(3-amino-6-iminoxanthen-9-yl)-4-[2-[5-[3-[1-[(2R,5R)-4-(ethylsulfinothioylmethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoylamino]pentoxymethyldisulfanyl]ethylcarbamoyl]benzoic acid.
What is the SMILES notation for 2-(3-amino-6-iminoxanthen-9-yl)-4-[2-[5-[3-[1-[(2R,5R)-4-(ethylsulfinothioylmethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoylamino]pentoxymethyldisulfanyl]ethylcarbamoyl]benzoic acid?
The canonical SMILES for 2-(3-amino-6-iminoxanthen-9-yl)-4-[2-[5-[3-[1-[(2R,5R)-4-(ethylsulfinothioylmethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoylamino]pentoxymethyldisulfanyl]ethylcarbamoyl]benzoic acid is [H]/N=c1\ccc2c(-c3cc(C(=O)NCCSSCOCCCCCNC(=O)NCC#Cc4cn([C@H]5CC(OCS(=S)CC)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O5)c(=O)[nH]c4=O)ccc3C(=O)O)c3ccc(N)cc3oc-2c1.
What is the InChIKey of 2-(3-amino-6-iminoxanthen-9-yl)-4-[2-[5-[3-[1-[(2R,5R)-4-(ethylsulfinothioylmethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoylamino]pentoxymethyldisulfanyl]ethylcarbamoyl]benzoic acid?
The InChIKey is JTGAQUVHVVXADA-JCRFCAFUSA-N. The full InChI is InChI=1S/C45H54N7O20P3S4/c1-2-79(76)26-67-37-22-39(70-38(37)24-68-74(62,63)72-75(64,65)71-73(59,60)61)52-23-28(42(54)51-45(52)58)7-6-15-50-44(57)49-14-4-3-5-17-66-25-78-77-18-16-48-41(53)27-8-11-31(43(55)56)34(19-27)40-32-12-9-29(46)20-35(32)69-36-21-30(47)10-13-33(36)40/h8-13,19-21,23,37-39,46H,2-5,14-18,22,24-26,47H2,1H3,(H,48,53)(H,55,56)(H,62,63)(H,64,65)(H2,49,50,57)(H,51,54,58)(H2,59,60,61)/b46-29+/t37?,38-,39-,79?/m1/s1.
What are the key properties of 2-(3-amino-6-iminoxanthen-9-yl)-4-[2-[5-[3-[1-[(2R,5R)-4-(ethylsulfinothioylmethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoylamino]pentoxymethyldisulfanyl]ethylcarbamoyl]benzoic acid?
2-(3-amino-6-iminoxanthen-9-yl)-4-[2-[5-[3-[1-[(2R,5R)-4-(ethylsulfinothioylmethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoylamino]pentoxymethyldisulfanyl]ethylcarbamoyl]benzoic acid has a molecular weight of 1234.15 g/mol, XLogP of 4.49, 28 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-6-iminoxanthen-9-yl)-4-[2-[5-[3-[1-[(2R,5R)-4-(ethylsulfinothioylmethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoylamino]pentoxymethyldisulfanyl]ethylcarbamoyl]benzoic acid is sourced from PubChem (CID 164850461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).