4-[2-[2-[2-[[3-[5-[3-[4-amino-1-[(2R,5R)-4-(aminomethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylcarbamoylamino]pentoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyl]-2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)benzoic acid

C53H71N10O29P3S4 — CID 130270999

About 4-[2-[2-[2-[[3-[5-[3-[4-amino-1-[(2R,5R)-4-(aminomethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylcarbamoylamino]pentoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyl]-2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)benzoic acid

4-[2-[2-[2-[[3-[5-[3-[4-amino-1-[(2R,5R)-4-(aminomethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylcarbamoylamino]pentoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyl]-2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)benzoic acid (PubChem CID 130270999) has the molecular formula C53H71N10O29P3S4 and a molecular weight of 1533.38 g/mol. Its IUPAC name is 4-[2-[2-[2-[[3-[5-[3-[4-amino-1-[(2R,5R)-4-(aminomethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylcarbamoylamino]pentoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyl]-2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[2-[2-[[3-[5-[3-[4-amino-1-[(2R,5R)-4-(aminomethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylcarbamoylamino]pentoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyl]-2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)benzoic acid
• PubChem CID: 130270999
• Molecular Formula: C53H71N10O29P3S4
• Molecular Weight: 1533.38 g/mol
• Exact Mass: 1532.25
• IUPAC Name: 4-[2-[2-[2-[[3-[5-[3-[4-amino-1-[(2R,5R)-4-(aminomethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylcarbamoylamino]pentoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyl]-2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)benzoic acid
• SMILES: [H]/N=c1\ccc2c(-c3cc(C(=O)NCCOCCOCCNC(=O)OCCC(C)(C)SSCOCCCCCNC(=O)NCC#Cc4cn([C@H]5CC(OCN)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O5)c(=O)nc4N)ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O
• InChI: InChI=1S/C53H71N10O29P3S4/c1-53(2,97-96-30-85-19-5-3-4-15-59-50(67)60-16-6-7-32-27-63(51(68)62-47(32)57)41-26-39(87-29-54)40(89-41)28-88-94(73,74)92-95(75,76)91-93(70,71)72)14-20-86-52(69)61-18-22-84-24-23-83-21-17-58-48(64)31-8-9-33(49(65)66)36(25-31)42-34-10-12-37(55)45(98(77,78)79)43(34)90-44-35(42)11-13-38(56)46(44)99(80,81)82/h8-13,25,27,39-41,55H,3-5,14-24,26,28-30,54,56H2,1-2H3,(H,58,64)(H,61,69)(H,65,66)(H,73,74)(H,75,76)(H2,57,62,68)(H2,59,60,67)(H2,70,71,72)(H,77,78,79)(H,80,81,82)/b55-37+/t39?,40-,41-/m1/s1
• InChIKey: UQNOVYSSVTWTDZ-QTXSGMLGSA-N
• XLogP: 3.06
• TPSA: 610.51 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 30
• Rotatable Bonds: 38
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1533.38
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	30

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'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[2-[[3-[5-[3-[4-amino-1-[(2R,5R)-4-(aminomethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylcarbamoylamino]pentoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyl]-2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)benzoic acid?

The IUPAC name of 4-[2-[2-[2-[[3-[5-[3-[4-amino-1-[(2R,5R)-4-(aminomethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylcarbamoylamino]pentoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyl]-2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)benzoic acid (CID 130270999) is 4-[2-[2-[2-[[3-[5-[3-[4-amino-1-[(2R,5R)-4-(aminomethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylcarbamoylamino]pentoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyl]-2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)benzoic acid.

What is the SMILES notation for 4-[2-[2-[2-[[3-[5-[3-[4-amino-1-[(2R,5R)-4-(aminomethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylcarbamoylamino]pentoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyl]-2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)benzoic acid?

The canonical SMILES for 4-[2-[2-[2-[[3-[5-[3-[4-amino-1-[(2R,5R)-4-(aminomethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylcarbamoylamino]pentoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyl]-2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)benzoic acid is [H]/N=c1\ccc2c(-c3cc(C(=O)NCCOCCOCCNC(=O)OCCC(C)(C)SSCOCCCCCNC(=O)NCC#Cc4cn([C@H]5CC(OCN)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O5)c(=O)nc4N)ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O.

What is the InChIKey of 4-[2-[2-[2-[[3-[5-[3-[4-amino-1-[(2R,5R)-4-(aminomethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylcarbamoylamino]pentoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyl]-2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)benzoic acid?

The InChIKey is UQNOVYSSVTWTDZ-QTXSGMLGSA-N. The full InChI is InChI=1S/C53H71N10O29P3S4/c1-53(2,97-96-30-85-19-5-3-4-15-59-50(67)60-16-6-7-32-27-63(51(68)62-47(32)57)41-26-39(87-29-54)40(89-41)28-88-94(73,74)92-95(75,76)91-93(70,71)72)14-20-86-52(69)61-18-22-84-24-23-83-21-17-58-48(64)31-8-9-33(49(65)66)36(25-31)42-34-10-12-37(55)45(98(77,78)79)43(34)90-44-35(42)11-13-38(56)46(44)99(80,81)82/h8-13,25,27,39-41,55H,3-5,14-24,26,28-30,54,56H2,1-2H3,(H,58,64)(H,61,69)(H,65,66)(H,73,74)(H,75,76)(H2,57,62,68)(H2,59,60,67)(H2,70,71,72)(H,77,78,79)(H,80,81,82)/b55-37+/t39?,40-,41-/m1/s1.

What are the key properties of 4-[2-[2-[2-[[3-[5-[3-[4-amino-1-[(2R,5R)-4-(aminomethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylcarbamoylamino]pentoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyl]-2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)benzoic acid?

4-[2-[2-[2-[[3-[5-[3-[4-amino-1-[(2R,5R)-4-(aminomethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylcarbamoylamino]pentoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyl]-2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)benzoic acid has a molecular weight of 1533.38 g/mol, XLogP of 3.06, 38 rotatable bonds, 15 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[2-[[3-[5-[3-[4-amino-1-[(2R,5R)-4-(aminomethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylcarbamoylamino]pentoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyl]-2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 130270999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).