9-[4-[[3-[2-[2-[[2-[2-aminoethyl-[2-[6-hydroxy-2-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]amino]acetyl]amino]ethyl-(carboxymethyl)amino]-2-oxoethyl]-5-methyl-2,6-dioxopyrimidin-1-yl]methyl]phenyl]-5-[3-[4-[[9-[2-[2-[[2-[2-aminoethyl-[2-[2-oxo-6-(phenylmethoxycarbonylamino)-1,6-dihydropyrimidin-3-yl]acetyl]amino]acetyl]amino]ethyl-(carboxymethyl)amino]-2-oxoethyl]purin-6-yl]carbamoyloxymethyl]phenyl]prop-2-ynyl]non-8-ynoic acid

C86H95N23O22 — CID 59336558

IUPAC9-[4-[[3-[2-[2-[[2-[2-aminoethyl-[2-[6-hydroxy-2-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]amino]acetyl]amino]ethyl-(carboxymethyl)amino]-2-oxoethyl]-5-methyl-2,6-dioxopyrimidin-1-yl]methyl]phenyl]-5-[3-[4-[[9-[2-[2-[[2-[2-aminoethyl-[2-[2-oxo-6-(phenylmethoxycarbonylamino)-1,6-dihydropyrimidin-3-yl]acetyl]amino]acetyl]amino]ethyl-(carboxymethyl)amino]-2-oxoethyl]purin-6-yl]carbamoyloxymethyl]phenyl]prop-2-ynyl]non-8-ynoic acid
SMILESCc1cn(CC(=O)N(CCNC(=O)CN(CCN)C(=O)Cn2cnc3c(O)nc(NC(=O)OCc4ccccc4)nc32)CC(=O)O)c(=O)n(Cc2ccc(C#CCCC(CC#Cc3ccc(COC(=O)Nc4ncnc5c4ncn5CC(=O)N(CCNC(=O)CN(CCN)C(=O)CN4C=CC(NC(=O)OCc5ccccc5)NC4=O)CC(=O)O)cc3)CCCC(=O)O)cc2)c1=O
InChIInChI=1S/C86H95N23O22/c1-56-40-106(45-68(113)103(48-72(118)119)38-33-89-66(111)43-102(37-32-88)69(114)47-108-55-94-75-78(108)98-81(99-79(75)122)100-85(127)131-51-62-16-6-3-7-17-62)86(128)109(80(56)123)41-60-26-22-58(23-27-60)13-9-8-12-57(20-11-21-71(116)117)18-10-19-59-24-28-63(29-25-59)52-130-84(126)97-76-74-77(92-53-91-76)107(54-93-74)46-70(115)104(49-73(120)121)39-34-90-65(110)42-101(36-31-87)67(112)44-105-35-30-64(95-82(105)124)96-83(125)129-50-61-14-4-2-5-15-61/h2-7,14-17,22-30,35,40,53-55,57,64H,8,11-12,18,20-21,31-34,36-39,41-52,87-88H2,1H3,(H,89,111)(H,90,110)(H,95,124)(H,96,125)(H,116,117)(H,118,119)(H,120,121)(H,91,92,97,126)(H2,98,99,100,122,127)
InChIKeyDFGFDHMQOZZTQO-UHFFFAOYSA-N
MW1802.84 g/mol
LogP1.42
Rot. Bonds44

About 9-[4-[[3-[2-[2-[[2-[2-aminoethyl-[2-[6-hydroxy-2-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]amino]acetyl]amino]ethyl-(carboxymethyl)amino]-2-oxoethyl]-5-methyl-2,6-dioxopyrimidin-1-yl]methyl]phenyl]-5-[3-[4-[[9-[2-[2-[[2-[2-aminoethyl-[2-[2-oxo-6-(phenylmethoxycarbonylamino)-1,6-dihydropyrimidin-3-yl]acetyl]amino]acetyl]amino]ethyl-(carboxymethyl)amino]-2-oxoethyl]purin-6-yl]carbamoyloxymethyl]phenyl]prop-2-ynyl]non-8-ynoic acid

9-[4-[[3-[2-[2-[[2-[2-aminoethyl-[2-[6-hydroxy-2-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]amino]acetyl]amino]ethyl-(carboxymethyl)amino]-2-oxoethyl]-5-methyl-2,6-dioxopyrimidin-1-yl]methyl]phenyl]-5-[3-[4-[[9-[2-[2-[[2-[2-aminoethyl-[2-[2-oxo-6-(phenylmethoxycarbonylamino)-1,6-dihydropyrimidin-3-yl]acetyl]amino]acetyl]amino]ethyl-(carboxymethyl)amino]-2-oxoethyl]purin-6-yl]carbamoyloxymethyl]phenyl]prop-2-ynyl]non-8-ynoic acid (PubChem CID 59336558) has the molecular formula C86H95N23O22 and a molecular weight of 1802.84 g/mol. Its IUPAC name is 9-[4-[[3-[2-[2-[[2-[2-aminoethyl-[2-[6-hydroxy-2-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]amino]acetyl]amino]ethyl-(carboxymethyl)amino]-2-oxoethyl]-5-methyl-2,6-dioxopyrimidin-1-yl]methyl]phenyl]-5-[3-[4-[[9-[2-[2-[[2-[2-aminoethyl-[2-[2-oxo-6-(phenylmethoxycarbonylamino)-1,6-dihydropyrimidin-3-yl]acetyl]amino]acetyl]amino]ethyl-(carboxymethyl)amino]-2-oxoethyl]purin-6-yl]carbamoyloxymethyl]phenyl]prop-2-ynyl]non-8-ynoic acid.

Molecular Properties

Compound Name9-[4-[[3-[2-[2-[[2-[2-aminoethyl-[2-[6-hydroxy-2-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]amino]acetyl]amino]ethyl-(carboxymethyl)amino]-2-oxoethyl]-5-methyl-2,6-dioxopyrimidin-1-yl]methyl]phenyl]-5-[3-[4-[[9-[2-[2-[[2-[2-aminoethyl-[2-[2-oxo-6-(phenylmethoxycarbonylamino)-1,6-dihydropyrimidin-3-yl]acetyl]amino]acetyl]amino]ethyl-(carboxymethyl)amino]-2-oxoethyl]purin-6-yl]carbamoyloxymethyl]phenyl]prop-2-ynyl]non-8-ynoic acid
PubChem CID59336558
Molecular FormulaC86H95N23O22
Molecular Weight1802.84 g/mol
Exact Mass1801.70
IUPAC Name9-[4-[[3-[2-[2-[[2-[2-aminoethyl-[2-[6-hydroxy-2-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]amino]acetyl]amino]ethyl-(carboxymethyl)amino]-2-oxoethyl]-5-methyl-2,6-dioxopyrimidin-1-yl]methyl]phenyl]-5-[3-[4-[[9-[2-[2-[[2-[2-aminoethyl-[2-[2-oxo-6-(phenylmethoxycarbonylamino)-1,6-dihydropyrimidin-3-yl]acetyl]amino]acetyl]amino]ethyl-(carboxymethyl)amino]-2-oxoethyl]purin-6-yl]carbamoyloxymethyl]phenyl]prop-2-ynyl]non-8-ynoic acid
SMILESCc1cn(CC(=O)N(CCNC(=O)CN(CCN)C(=O)Cn2cnc3c(O)nc(NC(=O)OCc4ccccc4)nc32)CC(=O)O)c(=O)n(Cc2ccc(C#CCCC(CC#Cc3ccc(COC(=O)Nc4ncnc5c4ncn5CC(=O)N(CCNC(=O)CN(CCN)C(=O)CN4C=CC(NC(=O)OCc5ccccc5)NC4=O)CC(=O)O)cc3)CCCC(=O)O)cc2)c1=O
InChIInChI=1S/C86H95N23O22/c1-56-40-106(45-68(113)103(48-72(118)119)38-33-89-66(111)43-102(37-32-88)69(114)47-108-55-94-75-78(108)98-81(99-79(75)122)100-85(127)131-51-62-16-6-3-7-17-62)86(128)109(80(56)123)41-60-26-22-58(23-27-60)13-9-8-12-57(20-11-21-71(116)117)18-10-19-59-24-28-63(29-25-59)52-130-84(126)97-76-74-77(92-53-91-76)107(54-93-74)46-70(115)104(49-73(120)121)39-34-90-65(110)42-101(36-31-87)67(112)44-105-35-30-64(95-82(105)124)96-83(125)129-50-61-14-4-2-5-15-61/h2-7,14-17,22-30,35,40,53-55,57,64H,8,11-12,18,20-21,31-34,36-39,41-52,87-88H2,1H3,(H,89,111)(H,90,110)(H,95,124)(H,96,125)(H,116,117)(H,118,119)(H,120,121)(H,91,92,97,126)(H2,98,99,100,122,127)
InChIKeyDFGFDHMQOZZTQO-UHFFFAOYSA-N
XLogP1.42
TPSA602.14 Ų
H-Bond Donors12
H-Bond Acceptors31
Rotatable Bonds44
Heavy Atoms131
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001802.84
LogP ≤ 51.42
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 9-[4-[[3-[2-[2-[[2-[2-aminoethyl-[2-[6-hydroxy-2-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]amino]acetyl]amino]ethyl-(carboxymethyl)amino]-2-oxoethyl]-5-methyl-2,6-dioxopyrimidin-1-yl]methyl]phenyl]-5-[3-[4-[[9-[2-[2-[[2-[2-aminoethyl-[2-[2-oxo-6-(phenylmethoxycarbonylamino)-1,6-dihydropyrimidin-3-yl]acetyl]amino]acetyl]amino]ethyl-(carboxymethyl)amino]-2-oxoethyl]purin-6-yl]carbamoyloxymethyl]phenyl]prop-2-ynyl]non-8-ynoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-[4-[[3-[2-[2-[[2-[2-aminoethyl-[2-[6-hydroxy-2-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]amino]acetyl]amino]ethyl-(carboxymethyl)amino]-2-oxoethyl]-5-methyl-2,6-dioxopyrimidin-1-yl]methyl]phenyl]-5-[3-[4-[[9-[2-[2-[[2-[2-aminoethyl-[2-[2-oxo-6-(phenylmethoxycarbonylamino)-1,6-dihydropyrimidin-3-yl]acetyl]amino]acetyl]amino]ethyl-(carboxymethyl)amino]-2-oxoethyl]purin-6-yl]carbamoyloxymethyl]phenyl]prop-2-ynyl]non-8-ynoic acid?
The IUPAC name of 9-[4-[[3-[2-[2-[[2-[2-aminoethyl-[2-[6-hydroxy-2-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]amino]acetyl]amino]ethyl-(carboxymethyl)amino]-2-oxoethyl]-5-methyl-2,6-dioxopyrimidin-1-yl]methyl]phenyl]-5-[3-[4-[[9-[2-[2-[[2-[2-aminoethyl-[2-[2-oxo-6-(phenylmethoxycarbonylamino)-1,6-dihydropyrimidin-3-yl]acetyl]amino]acetyl]amino]ethyl-(carboxymethyl)amino]-2-oxoethyl]purin-6-yl]carbamoyloxymethyl]phenyl]prop-2-ynyl]non-8-ynoic acid (CID 59336558) is 9-[4-[[3-[2-[2-[[2-[2-aminoethyl-[2-[6-hydroxy-2-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]amino]acetyl]amino]ethyl-(carboxymethyl)amino]-2-oxoethyl]-5-methyl-2,6-dioxopyrimidin-1-yl]methyl]phenyl]-5-[3-[4-[[9-[2-[2-[[2-[2-aminoethyl-[2-[2-oxo-6-(phenylmethoxycarbonylamino)-1,6-dihydropyrimidin-3-yl]acetyl]amino]acetyl]amino]ethyl-(carboxymethyl)amino]-2-oxoethyl]purin-6-yl]carbamoyloxymethyl]phenyl]prop-2-ynyl]non-8-ynoic acid.
What is the SMILES notation for 9-[4-[[3-[2-[2-[[2-[2-aminoethyl-[2-[6-hydroxy-2-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]amino]acetyl]amino]ethyl-(carboxymethyl)amino]-2-oxoethyl]-5-methyl-2,6-dioxopyrimidin-1-yl]methyl]phenyl]-5-[3-[4-[[9-[2-[2-[[2-[2-aminoethyl-[2-[2-oxo-6-(phenylmethoxycarbonylamino)-1,6-dihydropyrimidin-3-yl]acetyl]amino]acetyl]amino]ethyl-(carboxymethyl)amino]-2-oxoethyl]purin-6-yl]carbamoyloxymethyl]phenyl]prop-2-ynyl]non-8-ynoic acid?
The canonical SMILES for 9-[4-[[3-[2-[2-[[2-[2-aminoethyl-[2-[6-hydroxy-2-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]amino]acetyl]amino]ethyl-(carboxymethyl)amino]-2-oxoethyl]-5-methyl-2,6-dioxopyrimidin-1-yl]methyl]phenyl]-5-[3-[4-[[9-[2-[2-[[2-[2-aminoethyl-[2-[2-oxo-6-(phenylmethoxycarbonylamino)-1,6-dihydropyrimidin-3-yl]acetyl]amino]acetyl]amino]ethyl-(carboxymethyl)amino]-2-oxoethyl]purin-6-yl]carbamoyloxymethyl]phenyl]prop-2-ynyl]non-8-ynoic acid is Cc1cn(CC(=O)N(CCNC(=O)CN(CCN)C(=O)Cn2cnc3c(O)nc(NC(=O)OCc4ccccc4)nc32)CC(=O)O)c(=O)n(Cc2ccc(C#CCCC(CC#Cc3ccc(COC(=O)Nc4ncnc5c4ncn5CC(=O)N(CCNC(=O)CN(CCN)C(=O)CN4C=CC(NC(=O)OCc5ccccc5)NC4=O)CC(=O)O)cc3)CCCC(=O)O)cc2)c1=O.
What is the InChIKey of 9-[4-[[3-[2-[2-[[2-[2-aminoethyl-[2-[6-hydroxy-2-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]amino]acetyl]amino]ethyl-(carboxymethyl)amino]-2-oxoethyl]-5-methyl-2,6-dioxopyrimidin-1-yl]methyl]phenyl]-5-[3-[4-[[9-[2-[2-[[2-[2-aminoethyl-[2-[2-oxo-6-(phenylmethoxycarbonylamino)-1,6-dihydropyrimidin-3-yl]acetyl]amino]acetyl]amino]ethyl-(carboxymethyl)amino]-2-oxoethyl]purin-6-yl]carbamoyloxymethyl]phenyl]prop-2-ynyl]non-8-ynoic acid?
The InChIKey is DFGFDHMQOZZTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H95N23O22/c1-56-40-106(45-68(113)103(48-72(118)119)38-33-89-66(111)43-102(37-32-88)69(114)47-108-55-94-75-78(108)98-81(99-79(75)122)100-85(127)131-51-62-16-6-3-7-17-62)86(128)109(80(56)123)41-60-26-22-58(23-27-60)13-9-8-12-57(20-11-21-71(116)117)18-10-19-59-24-28-63(29-25-59)52-130-84(126)97-76-74-77(92-53-91-76)107(54-93-74)46-70(115)104(49-73(120)121)39-34-90-65(110)42-101(36-31-87)67(112)44-105-35-30-64(95-82(105)124)96-83(125)129-50-61-14-4-2-5-15-61/h2-7,14-17,22-30,35,40,53-55,57,64H,8,11-12,18,20-21,31-34,36-39,41-52,87-88H2,1H3,(H,89,111)(H,90,110)(H,95,124)(H,96,125)(H,116,117)(H,118,119)(H,120,121)(H,91,92,97,126)(H2,98,99,100,122,127).
What are the key properties of 9-[4-[[3-[2-[2-[[2-[2-aminoethyl-[2-[6-hydroxy-2-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]amino]acetyl]amino]ethyl-(carboxymethyl)amino]-2-oxoethyl]-5-methyl-2,6-dioxopyrimidin-1-yl]methyl]phenyl]-5-[3-[4-[[9-[2-[2-[[2-[2-aminoethyl-[2-[2-oxo-6-(phenylmethoxycarbonylamino)-1,6-dihydropyrimidin-3-yl]acetyl]amino]acetyl]amino]ethyl-(carboxymethyl)amino]-2-oxoethyl]purin-6-yl]carbamoyloxymethyl]phenyl]prop-2-ynyl]non-8-ynoic acid?
9-[4-[[3-[2-[2-[[2-[2-aminoethyl-[2-[6-hydroxy-2-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]amino]acetyl]amino]ethyl-(carboxymethyl)amino]-2-oxoethyl]-5-methyl-2,6-dioxopyrimidin-1-yl]methyl]phenyl]-5-[3-[4-[[9-[2-[2-[[2-[2-aminoethyl-[2-[2-oxo-6-(phenylmethoxycarbonylamino)-1,6-dihydropyrimidin-3-yl]acetyl]amino]acetyl]amino]ethyl-(carboxymethyl)amino]-2-oxoethyl]purin-6-yl]carbamoyloxymethyl]phenyl]prop-2-ynyl]non-8-ynoic acid has a molecular weight of 1802.84 g/mol, XLogP of 1.42, 44 rotatable bonds, 12 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[[3-[2-[2-[[2-[2-aminoethyl-[2-[6-hydroxy-2-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]amino]acetyl]amino]ethyl-(carboxymethyl)amino]-2-oxoethyl]-5-methyl-2,6-dioxopyrimidin-1-yl]methyl]phenyl]-5-[3-[4-[[9-[2-[2-[[2-[2-aminoethyl-[2-[2-oxo-6-(phenylmethoxycarbonylamino)-1,6-dihydropyrimidin-3-yl]acetyl]amino]acetyl]amino]ethyl-(carboxymethyl)amino]-2-oxoethyl]purin-6-yl]carbamoyloxymethyl]phenyl]prop-2-ynyl]non-8-ynoic acid is sourced from PubChem (CID 59336558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).