5-[[5-[[[4-[[6-[3-[4-amino-7-[(2R,5S)-5-[[hydroxy-[hydroxy-[hydroxy-[hydroxy(methoxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-6-oxohexyl]amino]-4-oxobutanoyl]amino]methyl]-3-hydroxy-6-oxoxanthen-4-yl]methylcarbamoyl]-2-[3-(dimethylamino)-6-ethyliminoxanthen-9-yl]benzoic acid

C65H70N10O24P4 — CID 59027782

IUPAC5-[[5-[[[4-[[6-[3-[4-amino-7-[(2R,5S)-5-[[hydroxy-[hydroxy-[hydroxy-[hydroxy(methoxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-6-oxohexyl]amino]-4-oxobutanoyl]amino]methyl]-3-hydroxy-6-oxoxanthen-4-yl]methylcarbamoyl]-2-[3-(dimethylamino)-6-ethyliminoxanthen-9-yl]benzoic acid
SMILESCC/N=c1/ccc2c(-c3ccc(C(=O)NCc4c(O)ccc5cc6ccc(=O)c(CNC(=O)CCC(=O)NCCCCCC(=O)NCC#Cc7cn([C@H]8CC[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC)O8)c8ncnc(N)c78)c-6oc45)cc3C(=O)O)c3ccc(N(C)C)cc3oc-2c1
InChIInChI=1S/C65H70N10O24P4/c1-5-67-41-15-19-45-52(30-41)95-53-31-42(74(2)3)16-20-46(53)59(45)44-18-12-39(29-47(44)65(82)83)64(81)71-33-49-51(77)22-14-38-28-37-13-21-50(76)48(60(37)96-61(38)49)32-70-56(80)24-23-55(79)68-26-8-6-7-11-54(78)69-27-9-10-40-34-75(63-58(40)62(66)72-36-73-63)57-25-17-43(94-57)35-93-101(86,87)98-103(90,91)99-102(88,89)97-100(84,85)92-4/h12-16,18-22,28-31,34,36,43,57,77H,5-8,11,17,23-27,32-33,35H2,1-4H3,(H,68,79)(H,69,78)(H,70,80)(H,71,81)(H,82,83)(H,84,85)(H,86,87)(H,88,89)(H,90,91)(H2,66,72,73)/b67-41-/t43-,57+/m0/s1
InChIKeyMIIKYOGPNYAQPY-KIYRMBBRSA-N
MW1499.22 g/mol
LogP8.10
Rot. Bonds30

About 5-[[5-[[[4-[[6-[3-[4-amino-7-[(2R,5S)-5-[[hydroxy-[hydroxy-[hydroxy-[hydroxy(methoxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-6-oxohexyl]amino]-4-oxobutanoyl]amino]methyl]-3-hydroxy-6-oxoxanthen-4-yl]methylcarbamoyl]-2-[3-(dimethylamino)-6-ethyliminoxanthen-9-yl]benzoic acid

5-[[5-[[[4-[[6-[3-[4-amino-7-[(2R,5S)-5-[[hydroxy-[hydroxy-[hydroxy-[hydroxy(methoxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-6-oxohexyl]amino]-4-oxobutanoyl]amino]methyl]-3-hydroxy-6-oxoxanthen-4-yl]methylcarbamoyl]-2-[3-(dimethylamino)-6-ethyliminoxanthen-9-yl]benzoic acid (PubChem CID 59027782) has the molecular formula C65H70N10O24P4 and a molecular weight of 1499.22 g/mol. Its IUPAC name is 5-[[5-[[[4-[[6-[3-[4-amino-7-[(2R,5S)-5-[[hydroxy-[hydroxy-[hydroxy-[hydroxy(methoxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-6-oxohexyl]amino]-4-oxobutanoyl]amino]methyl]-3-hydroxy-6-oxoxanthen-4-yl]methylcarbamoyl]-2-[3-(dimethylamino)-6-ethyliminoxanthen-9-yl]benzoic acid.

Molecular Properties

Compound Name5-[[5-[[[4-[[6-[3-[4-amino-7-[(2R,5S)-5-[[hydroxy-[hydroxy-[hydroxy-[hydroxy(methoxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-6-oxohexyl]amino]-4-oxobutanoyl]amino]methyl]-3-hydroxy-6-oxoxanthen-4-yl]methylcarbamoyl]-2-[3-(dimethylamino)-6-ethyliminoxanthen-9-yl]benzoic acid
PubChem CID59027782
Molecular FormulaC65H70N10O24P4
Molecular Weight1499.22 g/mol
Exact Mass1498.35
IUPAC Name5-[[5-[[[4-[[6-[3-[4-amino-7-[(2R,5S)-5-[[hydroxy-[hydroxy-[hydroxy-[hydroxy(methoxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-6-oxohexyl]amino]-4-oxobutanoyl]amino]methyl]-3-hydroxy-6-oxoxanthen-4-yl]methylcarbamoyl]-2-[3-(dimethylamino)-6-ethyliminoxanthen-9-yl]benzoic acid
SMILESCC/N=c1/ccc2c(-c3ccc(C(=O)NCc4c(O)ccc5cc6ccc(=O)c(CNC(=O)CCC(=O)NCCCCCC(=O)NCC#Cc7cn([C@H]8CC[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC)O8)c8ncnc(N)c78)c-6oc45)cc3C(=O)O)c3ccc(N(C)C)cc3oc-2c1
InChIInChI=1S/C65H70N10O24P4/c1-5-67-41-15-19-45-52(30-41)95-53-31-42(74(2)3)16-20-46(53)59(45)44-18-12-39(29-47(44)65(82)83)64(81)71-33-49-51(77)22-14-38-28-37-13-21-50(76)48(60(37)96-61(38)49)32-70-56(80)24-23-55(79)68-26-8-6-7-11-54(78)69-27-9-10-40-34-75(63-58(40)62(66)72-36-73-63)57-25-17-43(94-57)35-93-101(86,87)98-103(90,91)99-102(88,89)97-100(84,85)92-4/h12-16,18-22,28-31,34,36,43,57,77H,5-8,11,17,23-27,32-33,35H2,1-4H3,(H,68,79)(H,69,78)(H,70,80)(H,71,81)(H,82,83)(H,84,85)(H,86,87)(H,88,89)(H,90,91)(H2,66,72,73)/b67-41-/t43-,57+/m0/s1
InChIKeyMIIKYOGPNYAQPY-KIYRMBBRSA-N
XLogP8.10
TPSA494.19 Ų
H-Bond Donors11
H-Bond Acceptors25
Rotatable Bonds30
Heavy Atoms103
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001499.22
LogP ≤ 58.10
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'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': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-[[5-[[[4-[[6-[3-[4-amino-7-[(2R,5S)-5-[[hydroxy-[hydroxy-[hydroxy-[hydroxy(methoxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-6-oxohexyl]amino]-4-oxobutanoyl]amino]methyl]-3-hydroxy-6-oxoxanthen-4-yl]methylcarbamoyl]-2-[3-(dimethylamino)-6-ethyliminoxanthen-9-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-[[[4-[[6-[3-[4-amino-7-[(2R,5S)-5-[[hydroxy-[hydroxy-[hydroxy-[hydroxy(methoxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-6-oxohexyl]amino]-4-oxobutanoyl]amino]methyl]-3-hydroxy-6-oxoxanthen-4-yl]methylcarbamoyl]-2-[3-(dimethylamino)-6-ethyliminoxanthen-9-yl]benzoic acid?
The IUPAC name of 5-[[5-[[[4-[[6-[3-[4-amino-7-[(2R,5S)-5-[[hydroxy-[hydroxy-[hydroxy-[hydroxy(methoxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-6-oxohexyl]amino]-4-oxobutanoyl]amino]methyl]-3-hydroxy-6-oxoxanthen-4-yl]methylcarbamoyl]-2-[3-(dimethylamino)-6-ethyliminoxanthen-9-yl]benzoic acid (CID 59027782) is 5-[[5-[[[4-[[6-[3-[4-amino-7-[(2R,5S)-5-[[hydroxy-[hydroxy-[hydroxy-[hydroxy(methoxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-6-oxohexyl]amino]-4-oxobutanoyl]amino]methyl]-3-hydroxy-6-oxoxanthen-4-yl]methylcarbamoyl]-2-[3-(dimethylamino)-6-ethyliminoxanthen-9-yl]benzoic acid.
What is the SMILES notation for 5-[[5-[[[4-[[6-[3-[4-amino-7-[(2R,5S)-5-[[hydroxy-[hydroxy-[hydroxy-[hydroxy(methoxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-6-oxohexyl]amino]-4-oxobutanoyl]amino]methyl]-3-hydroxy-6-oxoxanthen-4-yl]methylcarbamoyl]-2-[3-(dimethylamino)-6-ethyliminoxanthen-9-yl]benzoic acid?
The canonical SMILES for 5-[[5-[[[4-[[6-[3-[4-amino-7-[(2R,5S)-5-[[hydroxy-[hydroxy-[hydroxy-[hydroxy(methoxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-6-oxohexyl]amino]-4-oxobutanoyl]amino]methyl]-3-hydroxy-6-oxoxanthen-4-yl]methylcarbamoyl]-2-[3-(dimethylamino)-6-ethyliminoxanthen-9-yl]benzoic acid is CC/N=c1/ccc2c(-c3ccc(C(=O)NCc4c(O)ccc5cc6ccc(=O)c(CNC(=O)CCC(=O)NCCCCCC(=O)NCC#Cc7cn([C@H]8CC[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC)O8)c8ncnc(N)c78)c-6oc45)cc3C(=O)O)c3ccc(N(C)C)cc3oc-2c1.
What is the InChIKey of 5-[[5-[[[4-[[6-[3-[4-amino-7-[(2R,5S)-5-[[hydroxy-[hydroxy-[hydroxy-[hydroxy(methoxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-6-oxohexyl]amino]-4-oxobutanoyl]amino]methyl]-3-hydroxy-6-oxoxanthen-4-yl]methylcarbamoyl]-2-[3-(dimethylamino)-6-ethyliminoxanthen-9-yl]benzoic acid?
The InChIKey is MIIKYOGPNYAQPY-KIYRMBBRSA-N. The full InChI is InChI=1S/C65H70N10O24P4/c1-5-67-41-15-19-45-52(30-41)95-53-31-42(74(2)3)16-20-46(53)59(45)44-18-12-39(29-47(44)65(82)83)64(81)71-33-49-51(77)22-14-38-28-37-13-21-50(76)48(60(37)96-61(38)49)32-70-56(80)24-23-55(79)68-26-8-6-7-11-54(78)69-27-9-10-40-34-75(63-58(40)62(66)72-36-73-63)57-25-17-43(94-57)35-93-101(86,87)98-103(90,91)99-102(88,89)97-100(84,85)92-4/h12-16,18-22,28-31,34,36,43,57,77H,5-8,11,17,23-27,32-33,35H2,1-4H3,(H,68,79)(H,69,78)(H,70,80)(H,71,81)(H,82,83)(H,84,85)(H,86,87)(H,88,89)(H,90,91)(H2,66,72,73)/b67-41-/t43-,57+/m0/s1.
What are the key properties of 5-[[5-[[[4-[[6-[3-[4-amino-7-[(2R,5S)-5-[[hydroxy-[hydroxy-[hydroxy-[hydroxy(methoxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-6-oxohexyl]amino]-4-oxobutanoyl]amino]methyl]-3-hydroxy-6-oxoxanthen-4-yl]methylcarbamoyl]-2-[3-(dimethylamino)-6-ethyliminoxanthen-9-yl]benzoic acid?
5-[[5-[[[4-[[6-[3-[4-amino-7-[(2R,5S)-5-[[hydroxy-[hydroxy-[hydroxy-[hydroxy(methoxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-6-oxohexyl]amino]-4-oxobutanoyl]amino]methyl]-3-hydroxy-6-oxoxanthen-4-yl]methylcarbamoyl]-2-[3-(dimethylamino)-6-ethyliminoxanthen-9-yl]benzoic acid has a molecular weight of 1499.22 g/mol, XLogP of 8.10, 30 rotatable bonds, 11 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[[[4-[[6-[3-[4-amino-7-[(2R,5S)-5-[[hydroxy-[hydroxy-[hydroxy-[hydroxy(methoxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-6-oxohexyl]amino]-4-oxobutanoyl]amino]methyl]-3-hydroxy-6-oxoxanthen-4-yl]methylcarbamoyl]-2-[3-(dimethylamino)-6-ethyliminoxanthen-9-yl]benzoic acid is sourced from PubChem (CID 59027782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).