5-[[6-[[6-[3-[4-amino-7-[(2R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-6-oxohexyl]amino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C47H52N7O19P3 — CID 58932129

IUPAC5-[[6-[[6-[3-[4-amino-7-[(2R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-6-oxohexyl]amino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESNc1ncnc2c1c(C#CCNC(=O)CCCCCNC(=O)CCCCCNC(=O)c1ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c1)cn2[C@H]1CC[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1
InChIInChI=1S/C47H52N7O19P3/c48-44-42-29(25-54(45(42)53-27-52-44)41-18-14-32(70-41)26-69-75(65,66)73-76(67,68)72-74(62,63)64)8-7-21-50-40(58)10-3-1-5-19-49-39(57)9-4-2-6-20-51-46(59)28-11-15-33(36(22-28)47(60)61)43-34-16-12-30(55)23-37(34)71-38-24-31(56)13-17-35(38)43/h11-13,15-17,22-25,27,32,41,55H,1-6,9-10,14,18-21,26H2,(H,49,57)(H,50,58)(H,51,59)(H,60,61)(H,65,66)(H,67,68)(H2,48,52,53)(H2,62,63,64)/t32-,41+/m0/s1
InChIKeyXZUIHBBCFSABHZ-ANPIQPAYSA-N
MW1111.88 g/mol
LogP5.45
Rot. Bonds24

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

5-[[6-[[6-[3-[4-amino-7-[(2R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-6-oxohexyl]amino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 58932129) has the molecular formula C47H52N7O19P3 and a molecular weight of 1111.88 g/mol. Its IUPAC name is 5-[[6-[[6-[3-[4-amino-7-[(2R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-6-oxohexyl]amino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name5-[[6-[[6-[3-[4-amino-7-[(2R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-6-oxohexyl]amino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
PubChem CID58932129
Molecular FormulaC47H52N7O19P3
Molecular Weight1111.88 g/mol
Exact Mass1111.25
IUPAC Name5-[[6-[[6-[3-[4-amino-7-[(2R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-6-oxohexyl]amino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESNc1ncnc2c1c(C#CCNC(=O)CCCCCNC(=O)CCCCCNC(=O)c1ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c1)cn2[C@H]1CC[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1
InChIInChI=1S/C47H52N7O19P3/c48-44-42-29(25-54(45(42)53-27-52-44)41-18-14-32(70-41)26-69-75(65,66)73-76(67,68)72-74(62,63)64)8-7-21-50-40(58)10-3-1-5-19-49-39(57)9-4-2-6-20-51-46(59)28-11-15-33(36(22-28)47(60)61)43-34-16-12-30(55)23-37(34)71-38-24-31(56)13-17-35(38)43/h11-13,15-17,22-25,27,32,41,55H,1-6,9-10,14,18-21,26H2,(H,49,57)(H,50,58)(H,51,59)(H,60,61)(H,65,66)(H,67,68)(H2,48,52,53)(H2,62,63,64)/t32-,41+/m0/s1
InChIKeyXZUIHBBCFSABHZ-ANPIQPAYSA-N
XLogP5.45
TPSA400.82 Ų
H-Bond Donors10
H-Bond Acceptors18
Rotatable Bonds24
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001111.88
LogP ≤ 55.45
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'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-[[6-[[6-[3-[4-amino-7-[(2R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-6-oxohexyl]amino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-[[6-[3-[4-amino-7-[(2R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-6-oxohexyl]amino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The IUPAC name of 5-[[6-[[6-[3-[4-amino-7-[(2R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-6-oxohexyl]amino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 58932129) is 5-[[6-[[6-[3-[4-amino-7-[(2R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-6-oxohexyl]amino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.
What is the SMILES notation for 5-[[6-[[6-[3-[4-amino-7-[(2R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-6-oxohexyl]amino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The canonical SMILES for 5-[[6-[[6-[3-[4-amino-7-[(2R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-6-oxohexyl]amino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is Nc1ncnc2c1c(C#CCNC(=O)CCCCCNC(=O)CCCCCNC(=O)c1ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c1)cn2[C@H]1CC[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1.
What is the InChIKey of 5-[[6-[[6-[3-[4-amino-7-[(2R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-6-oxohexyl]amino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The InChIKey is XZUIHBBCFSABHZ-ANPIQPAYSA-N. The full InChI is InChI=1S/C47H52N7O19P3/c48-44-42-29(25-54(45(42)53-27-52-44)41-18-14-32(70-41)26-69-75(65,66)73-76(67,68)72-74(62,63)64)8-7-21-50-40(58)10-3-1-5-19-49-39(57)9-4-2-6-20-51-46(59)28-11-15-33(36(22-28)47(60)61)43-34-16-12-30(55)23-37(34)71-38-24-31(56)13-17-35(38)43/h11-13,15-17,22-25,27,32,41,55H,1-6,9-10,14,18-21,26H2,(H,49,57)(H,50,58)(H,51,59)(H,60,61)(H,65,66)(H,67,68)(H2,48,52,53)(H2,62,63,64)/t32-,41+/m0/s1.
What are the key properties of 5-[[6-[[6-[3-[4-amino-7-[(2R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-6-oxohexyl]amino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
5-[[6-[[6-[3-[4-amino-7-[(2R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-6-oxohexyl]amino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 1111.88 g/mol, XLogP of 5.45, 24 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-[[6-[3-[4-amino-7-[(2R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-6-oxohexyl]amino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 58932129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).