5-[[4-[[6-[3-[2-amino-7-[5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-6-oxohexyl]carbamoyl]-1-[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]piperidin-4-yl]carbamoyl]-2-(3-amino-6-iminoxanthen-9-yl)benzoic acid

C68H63N10O24P3 — CID 20758515

IUPAC5-[[4-[[6-[3-[2-amino-7-[5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-6-oxohexyl]carbamoyl]-1-[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]piperidin-4-yl]carbamoyl]-2-(3-amino-6-iminoxanthen-9-yl)benzoic acid
SMILES[H]/N=c1\ccc2c(-c3ccc(C(=O)NC4(C(=O)NCCCCCC(=O)NCC#Cc5cn(C6CCC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O6)c6nc(N)[nH]c(=O)c56)CCN(C(=O)c5ccc(-c6c7ccc(=O)cc-7oc7cc(O)ccc67)c(C(=O)O)c5)CC4)cc3C(=O)O)c3ccc(N)cc3oc-2c1
InChIInChI=1S/C68H63N10O24P3/c69-38-9-16-45-51(29-38)99-52-30-39(70)10-17-46(52)58(45)43-14-7-35(27-49(43)64(85)86)61(82)76-68(21-25-77(26-22-68)63(84)36-8-15-44(50(28-36)65(87)88)59-47-18-11-40(79)31-53(47)100-54-32-41(80)12-19-48(54)59)66(89)73-23-3-1-2-6-55(81)72-24-4-5-37-33-78(60-57(37)62(83)75-67(71)74-60)56-20-13-42(98-56)34-97-104(93,94)102-105(95,96)101-103(90,91)92/h7-12,14-19,27-33,42,56,69,79H,1-3,6,13,20-26,34,70H2,(H,72,81)(H,73,89)(H,76,82)(H,85,86)(H,87,88)(H,93,94)(H,95,96)(H2,90,91,92)(H3,71,74,75,83)/b69-38+
InChIKeyXGSZOERJLIQXDX-TTWDQRQQSA-N
MW1497.22 g/mol
LogP7.14
Rot. Bonds23

About 5-[[4-[[6-[3-[2-amino-7-[5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-6-oxohexyl]carbamoyl]-1-[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]piperidin-4-yl]carbamoyl]-2-(3-amino-6-iminoxanthen-9-yl)benzoic acid

5-[[4-[[6-[3-[2-amino-7-[5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-6-oxohexyl]carbamoyl]-1-[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]piperidin-4-yl]carbamoyl]-2-(3-amino-6-iminoxanthen-9-yl)benzoic acid (PubChem CID 20758515) has the molecular formula C68H63N10O24P3 and a molecular weight of 1497.22 g/mol. Its IUPAC name is 5-[[4-[[6-[3-[2-amino-7-[5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-6-oxohexyl]carbamoyl]-1-[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]piperidin-4-yl]carbamoyl]-2-(3-amino-6-iminoxanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name5-[[4-[[6-[3-[2-amino-7-[5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-6-oxohexyl]carbamoyl]-1-[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]piperidin-4-yl]carbamoyl]-2-(3-amino-6-iminoxanthen-9-yl)benzoic acid
PubChem CID20758515
Molecular FormulaC68H63N10O24P3
Molecular Weight1497.22 g/mol
Exact Mass1496.32
IUPAC Name5-[[4-[[6-[3-[2-amino-7-[5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-6-oxohexyl]carbamoyl]-1-[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]piperidin-4-yl]carbamoyl]-2-(3-amino-6-iminoxanthen-9-yl)benzoic acid
SMILES[H]/N=c1\ccc2c(-c3ccc(C(=O)NC4(C(=O)NCCCCCC(=O)NCC#Cc5cn(C6CCC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O6)c6nc(N)[nH]c(=O)c56)CCN(C(=O)c5ccc(-c6c7ccc(=O)cc-7oc7cc(O)ccc67)c(C(=O)O)c5)CC4)cc3C(=O)O)c3ccc(N)cc3oc-2c1
InChIInChI=1S/C68H63N10O24P3/c69-38-9-16-45-51(29-38)99-52-30-39(70)10-17-46(52)58(45)43-14-7-35(27-49(43)64(85)86)61(82)76-68(21-25-77(26-22-68)63(84)36-8-15-44(50(28-36)65(87)88)59-47-18-11-40(79)31-53(47)100-54-32-41(80)12-19-48(54)59)66(89)73-23-3-1-2-6-55(81)72-24-4-5-37-33-78(60-57(37)62(83)75-67(71)74-60)56-20-13-42(98-56)34-97-104(93,94)102-105(95,96)101-103(90,91)92/h7-12,14-19,27-33,42,56,69,79H,1-3,6,13,20-26,34,70H2,(H,72,81)(H,73,89)(H,76,82)(H,85,86)(H,87,88)(H,93,94)(H,95,96)(H2,90,91,92)(H3,71,74,75,83)/b69-38+
InChIKeyXGSZOERJLIQXDX-TTWDQRQQSA-N
XLogP7.14
TPSA541.41 Ų
H-Bond Donors14
H-Bond Acceptors23
Rotatable Bonds23
Heavy Atoms105
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001497.22
LogP ≤ 57.14
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-[[4-[[6-[3-[2-amino-7-[5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-6-oxohexyl]carbamoyl]-1-[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]piperidin-4-yl]carbamoyl]-2-(3-amino-6-iminoxanthen-9-yl)benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[6-[3-[2-amino-7-[5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-6-oxohexyl]carbamoyl]-1-[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]piperidin-4-yl]carbamoyl]-2-(3-amino-6-iminoxanthen-9-yl)benzoic acid?
The IUPAC name of 5-[[4-[[6-[3-[2-amino-7-[5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-6-oxohexyl]carbamoyl]-1-[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]piperidin-4-yl]carbamoyl]-2-(3-amino-6-iminoxanthen-9-yl)benzoic acid (CID 20758515) is 5-[[4-[[6-[3-[2-amino-7-[5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-6-oxohexyl]carbamoyl]-1-[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]piperidin-4-yl]carbamoyl]-2-(3-amino-6-iminoxanthen-9-yl)benzoic acid.
What is the SMILES notation for 5-[[4-[[6-[3-[2-amino-7-[5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-6-oxohexyl]carbamoyl]-1-[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]piperidin-4-yl]carbamoyl]-2-(3-amino-6-iminoxanthen-9-yl)benzoic acid?
The canonical SMILES for 5-[[4-[[6-[3-[2-amino-7-[5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-6-oxohexyl]carbamoyl]-1-[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]piperidin-4-yl]carbamoyl]-2-(3-amino-6-iminoxanthen-9-yl)benzoic acid is [H]/N=c1\ccc2c(-c3ccc(C(=O)NC4(C(=O)NCCCCCC(=O)NCC#Cc5cn(C6CCC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O6)c6nc(N)[nH]c(=O)c56)CCN(C(=O)c5ccc(-c6c7ccc(=O)cc-7oc7cc(O)ccc67)c(C(=O)O)c5)CC4)cc3C(=O)O)c3ccc(N)cc3oc-2c1.
What is the InChIKey of 5-[[4-[[6-[3-[2-amino-7-[5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-6-oxohexyl]carbamoyl]-1-[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]piperidin-4-yl]carbamoyl]-2-(3-amino-6-iminoxanthen-9-yl)benzoic acid?
The InChIKey is XGSZOERJLIQXDX-TTWDQRQQSA-N. The full InChI is InChI=1S/C68H63N10O24P3/c69-38-9-16-45-51(29-38)99-52-30-39(70)10-17-46(52)58(45)43-14-7-35(27-49(43)64(85)86)61(82)76-68(21-25-77(26-22-68)63(84)36-8-15-44(50(28-36)65(87)88)59-47-18-11-40(79)31-53(47)100-54-32-41(80)12-19-48(54)59)66(89)73-23-3-1-2-6-55(81)72-24-4-5-37-33-78(60-57(37)62(83)75-67(71)74-60)56-20-13-42(98-56)34-97-104(93,94)102-105(95,96)101-103(90,91)92/h7-12,14-19,27-33,42,56,69,79H,1-3,6,13,20-26,34,70H2,(H,72,81)(H,73,89)(H,76,82)(H,85,86)(H,87,88)(H,93,94)(H,95,96)(H2,90,91,92)(H3,71,74,75,83)/b69-38+.
What are the key properties of 5-[[4-[[6-[3-[2-amino-7-[5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-6-oxohexyl]carbamoyl]-1-[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]piperidin-4-yl]carbamoyl]-2-(3-amino-6-iminoxanthen-9-yl)benzoic acid?
5-[[4-[[6-[3-[2-amino-7-[5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-6-oxohexyl]carbamoyl]-1-[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]piperidin-4-yl]carbamoyl]-2-(3-amino-6-iminoxanthen-9-yl)benzoic acid has a molecular weight of 1497.22 g/mol, XLogP of 7.14, 23 rotatable bonds, 14 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[[6-[3-[2-amino-7-[5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-6-oxohexyl]carbamoyl]-1-[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]piperidin-4-yl]carbamoyl]-2-(3-amino-6-iminoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 20758515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).