5-[[6-[[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]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C48H55N7O22P4 — CID 58932125

IUPAC5-[[6-[[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]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESCOP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]1CC[C@H](n2cc(C#CCNC(=O)CCCCCNC(=O)CCCCCNC(=O)c3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)c3c(N)ncnc32)O1
InChIInChI=1S/C48H55N7O22P4/c1-71-78(63,64)75-80(67,68)77-81(69,70)76-79(65,66)72-27-33-15-19-42(73-33)55-26-30(43-45(49)53-28-54-46(43)55)9-8-22-51-41(59)11-4-2-6-20-50-40(58)10-5-3-7-21-52-47(60)29-12-16-34(37(23-29)48(61)62)44-35-17-13-31(56)24-38(35)74-39-25-32(57)14-18-36(39)44/h12-14,16-18,23-26,28,33,42,56H,2-7,10-11,15,19-22,27H2,1H3,(H,50,58)(H,51,59)(H,52,60)(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H2,49,53,54)/t33-,42+/m0/s1
InChIKeyYAMUTJKPAAUHEU-GFRJDYCWSA-N
MW1205.89 g/mol
LogP6.22
Rot. Bonds27

About 5-[[6-[[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]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

5-[[6-[[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]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 58932125) has the molecular formula C48H55N7O22P4 and a molecular weight of 1205.89 g/mol. Its IUPAC name is 5-[[6-[[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]-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-[hydroxy-[hydroxy(methoxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]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 CID58932125
Molecular FormulaC48H55N7O22P4
Molecular Weight1205.89 g/mol
Exact Mass1205.24
IUPAC Name5-[[6-[[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]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESCOP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]1CC[C@H](n2cc(C#CCNC(=O)CCCCCNC(=O)CCCCCNC(=O)c3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)c3c(N)ncnc32)O1
InChIInChI=1S/C48H55N7O22P4/c1-71-78(63,64)75-80(67,68)77-81(69,70)76-79(65,66)72-27-33-15-19-42(73-33)55-26-30(43-45(49)53-28-54-46(43)55)9-8-22-51-41(59)11-4-2-6-20-50-40(58)10-5-3-7-21-52-47(60)29-12-16-34(37(23-29)48(61)62)44-35-17-13-31(56)24-38(35)74-39-25-32(57)14-18-36(39)44/h12-14,16-18,23-26,28,33,42,56H,2-7,10-11,15,19-22,27H2,1H3,(H,50,58)(H,51,59)(H,52,60)(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H2,49,53,54)/t33-,42+/m0/s1
InChIKeyYAMUTJKPAAUHEU-GFRJDYCWSA-N
XLogP6.22
TPSA436.35 Ų
H-Bond Donors10
H-Bond Acceptors21
Rotatable Bonds27
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001205.89
LogP ≤ 56.22
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1021

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-[hydroxy-[hydroxy(methoxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]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-[hydroxy-[hydroxy(methoxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]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-[hydroxy-[hydroxy(methoxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]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 58932125) is 5-[[6-[[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]-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-[hydroxy-[hydroxy(methoxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]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-[hydroxy-[hydroxy(methoxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]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 COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]1CC[C@H](n2cc(C#CCNC(=O)CCCCCNC(=O)CCCCCNC(=O)c3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)c3c(N)ncnc32)O1.
What is the InChIKey of 5-[[6-[[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]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The InChIKey is YAMUTJKPAAUHEU-GFRJDYCWSA-N. The full InChI is InChI=1S/C48H55N7O22P4/c1-71-78(63,64)75-80(67,68)77-81(69,70)76-79(65,66)72-27-33-15-19-42(73-33)55-26-30(43-45(49)53-28-54-46(43)55)9-8-22-51-41(59)11-4-2-6-20-50-40(58)10-5-3-7-21-52-47(60)29-12-16-34(37(23-29)48(61)62)44-35-17-13-31(56)24-38(35)74-39-25-32(57)14-18-36(39)44/h12-14,16-18,23-26,28,33,42,56H,2-7,10-11,15,19-22,27H2,1H3,(H,50,58)(H,51,59)(H,52,60)(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H2,49,53,54)/t33-,42+/m0/s1.
What are the key properties of 5-[[6-[[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]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
5-[[6-[[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]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 1205.89 g/mol, XLogP of 6.22, 27 rotatable bonds, 10 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-[[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]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 58932125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).