4-[4-[[4-[[9-[5-[3-[4-amino-7-[[5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-2-yl]methyl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylcarbamoyl]-2-carboxyphenyl]-6-hydroxy-3-oxoxanthen-4-yl]methylcarbamoyl]phenyl]methylcarbamoyl]phenyl]sulfanyl-2-(6,20-diethyl-7,7,9,17,19,19-hexamethyl-2-oxa-6-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-13-yl)-3,5,6-tris[4-(dimethylamino)phenyl]benzoic acid

C113H109N11O19P2S — CID 18724041

IUPAC4-[4-[[4-[[9-[5-[3-[4-amino-7-[[5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-2-yl]methyl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylcarbamoyl]-2-carboxyphenyl]-6-hydroxy-3-oxoxanthen-4-yl]methylcarbamoyl]phenyl]methylcarbamoyl]phenyl]sulfanyl-2-(6,20-diethyl-7,7,9,17,19,19-hexamethyl-2-oxa-6-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-13-yl)-3,5,6-tris[4-(dimethylamino)phenyl]benzoic acid
SMILESCCC1=c2cc3c(cc2C(C)=CC1(C)C)=C(c1c(C(=O)O)c(-c2ccc(N(C)C)cc2)c(-c2ccc(N(C)C)cc2)c(Sc2ccc(C(=O)NCc4ccc(C(=O)NCc5c6oc7cc(O)ccc7c(-c7cc(C(=O)NCC#Cc8cn(CC9CCC(COP(=O)(O)OP(=O)(O)O)O9)c9ncnc(N)c89)ccc7C(=O)O)c-6ccc5=O)cc4)cc2)c1-c1ccc(N(C)C)cc1)c1cc2c(cc1O3)N(CC)C(C)(C)C=C2C
InChIInChI=1S/C113H109N11O19P2S/c1-15-89-84-52-93-86(50-82(84)62(3)54-112(89,5)6)100(87-51-83-63(4)55-113(7,8)124(16-2)90(83)53-94(87)141-93)101-97(67-27-36-74(37-28-67)122(13)14)104(96(66-25-34-73(35-26-66)121(11)12)95(102(101)111(132)133)65-23-32-72(33-24-65)120(9)10)146-78-41-29-69(30-42-78)107(127)116-56-64-19-21-68(22-20-64)108(128)117-57-88-91(126)46-45-81-99(80-44-38-75(125)49-92(80)142-103(81)88)85-48-70(31-43-79(85)110(130)131)109(129)115-47-17-18-71-58-123(106-98(71)105(114)118-61-119-106)59-76-39-40-77(140-76)60-139-145(137,138)143-144(134,135)136/h19-38,41-46,48-55,58,61,76-77,125H,15-16,39-40,47,56-57,59-60H2,1-14H3,(H,115,129)(H,116,127)(H,117,128)(H,130,131)(H,132,133)(H,137,138)(H2,114,118,119)(H2,134,135,136)
InChIKeyXYCFEGBZRRFKCQ-UHFFFAOYSA-N
MW2019.19 g/mol
LogP19.14
Rot. Bonds29

About 4-[4-[[4-[[9-[5-[3-[4-amino-7-[[5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-2-yl]methyl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylcarbamoyl]-2-carboxyphenyl]-6-hydroxy-3-oxoxanthen-4-yl]methylcarbamoyl]phenyl]methylcarbamoyl]phenyl]sulfanyl-2-(6,20-diethyl-7,7,9,17,19,19-hexamethyl-2-oxa-6-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-13-yl)-3,5,6-tris[4-(dimethylamino)phenyl]benzoic acid

4-[4-[[4-[[9-[5-[3-[4-amino-7-[[5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-2-yl]methyl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylcarbamoyl]-2-carboxyphenyl]-6-hydroxy-3-oxoxanthen-4-yl]methylcarbamoyl]phenyl]methylcarbamoyl]phenyl]sulfanyl-2-(6,20-diethyl-7,7,9,17,19,19-hexamethyl-2-oxa-6-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-13-yl)-3,5,6-tris[4-(dimethylamino)phenyl]benzoic acid (PubChem CID 18724041) has the molecular formula C113H109N11O19P2S and a molecular weight of 2019.19 g/mol. Its IUPAC name is 4-[4-[[4-[[9-[5-[3-[4-amino-7-[[5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-2-yl]methyl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylcarbamoyl]-2-carboxyphenyl]-6-hydroxy-3-oxoxanthen-4-yl]methylcarbamoyl]phenyl]methylcarbamoyl]phenyl]sulfanyl-2-(6,20-diethyl-7,7,9,17,19,19-hexamethyl-2-oxa-6-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-13-yl)-3,5,6-tris[4-(dimethylamino)phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[[4-[[9-[5-[3-[4-amino-7-[[5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-2-yl]methyl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylcarbamoyl]-2-carboxyphenyl]-6-hydroxy-3-oxoxanthen-4-yl]methylcarbamoyl]phenyl]methylcarbamoyl]phenyl]sulfanyl-2-(6,20-diethyl-7,7,9,17,19,19-hexamethyl-2-oxa-6-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-13-yl)-3,5,6-tris[4-(dimethylamino)phenyl]benzoic acid
PubChem CID18724041
Molecular FormulaC113H109N11O19P2S
Molecular Weight2019.19 g/mol
Exact Mass2017.71
IUPAC Name4-[4-[[4-[[9-[5-[3-[4-amino-7-[[5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-2-yl]methyl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylcarbamoyl]-2-carboxyphenyl]-6-hydroxy-3-oxoxanthen-4-yl]methylcarbamoyl]phenyl]methylcarbamoyl]phenyl]sulfanyl-2-(6,20-diethyl-7,7,9,17,19,19-hexamethyl-2-oxa-6-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-13-yl)-3,5,6-tris[4-(dimethylamino)phenyl]benzoic acid
SMILESCCC1=c2cc3c(cc2C(C)=CC1(C)C)=C(c1c(C(=O)O)c(-c2ccc(N(C)C)cc2)c(-c2ccc(N(C)C)cc2)c(Sc2ccc(C(=O)NCc4ccc(C(=O)NCc5c6oc7cc(O)ccc7c(-c7cc(C(=O)NCC#Cc8cn(CC9CCC(COP(=O)(O)OP(=O)(O)O)O9)c9ncnc(N)c89)ccc7C(=O)O)c-6ccc5=O)cc4)cc2)c1-c1ccc(N(C)C)cc1)c1cc2c(cc1O3)N(CC)C(C)(C)C=C2C
InChIInChI=1S/C113H109N11O19P2S/c1-15-89-84-52-93-86(50-82(84)62(3)54-112(89,5)6)100(87-51-83-63(4)55-113(7,8)124(16-2)90(83)53-94(87)141-93)101-97(67-27-36-74(37-28-67)122(13)14)104(96(66-25-34-73(35-26-66)121(11)12)95(102(101)111(132)133)65-23-32-72(33-24-65)120(9)10)146-78-41-29-69(30-42-78)107(127)116-56-64-19-21-68(22-20-64)108(128)117-57-88-91(126)46-45-81-99(80-44-38-75(125)49-92(80)142-103(81)88)85-48-70(31-43-79(85)110(130)131)109(129)115-47-17-18-71-58-123(106-98(71)105(114)118-61-119-106)59-76-39-40-77(140-76)60-139-145(137,138)143-144(134,135)136/h19-38,41-46,48-55,58,61,76-77,125H,15-16,39-40,47,56-57,59-60H2,1-14H3,(H,115,129)(H,116,127)(H,117,128)(H,130,131)(H,132,133)(H,137,138)(H2,114,118,119)(H2,134,135,136)
InChIKeyXYCFEGBZRRFKCQ-UHFFFAOYSA-N
XLogP19.14
TPSA413.78 Ų
H-Bond Donors10
H-Bond Acceptors23
Rotatable Bonds29
Heavy Atoms146
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002019.19
LogP ≤ 519.14
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', '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 4-[4-[[4-[[9-[5-[3-[4-amino-7-[[5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-2-yl]methyl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylcarbamoyl]-2-carboxyphenyl]-6-hydroxy-3-oxoxanthen-4-yl]methylcarbamoyl]phenyl]methylcarbamoyl]phenyl]sulfanyl-2-(6,20-diethyl-7,7,9,17,19,19-hexamethyl-2-oxa-6-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-13-yl)-3,5,6-tris[4-(dimethylamino)phenyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-[[9-[5-[3-[4-amino-7-[[5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-2-yl]methyl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylcarbamoyl]-2-carboxyphenyl]-6-hydroxy-3-oxoxanthen-4-yl]methylcarbamoyl]phenyl]methylcarbamoyl]phenyl]sulfanyl-2-(6,20-diethyl-7,7,9,17,19,19-hexamethyl-2-oxa-6-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-13-yl)-3,5,6-tris[4-(dimethylamino)phenyl]benzoic acid?
The IUPAC name of 4-[4-[[4-[[9-[5-[3-[4-amino-7-[[5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-2-yl]methyl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylcarbamoyl]-2-carboxyphenyl]-6-hydroxy-3-oxoxanthen-4-yl]methylcarbamoyl]phenyl]methylcarbamoyl]phenyl]sulfanyl-2-(6,20-diethyl-7,7,9,17,19,19-hexamethyl-2-oxa-6-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-13-yl)-3,5,6-tris[4-(dimethylamino)phenyl]benzoic acid (CID 18724041) is 4-[4-[[4-[[9-[5-[3-[4-amino-7-[[5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-2-yl]methyl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylcarbamoyl]-2-carboxyphenyl]-6-hydroxy-3-oxoxanthen-4-yl]methylcarbamoyl]phenyl]methylcarbamoyl]phenyl]sulfanyl-2-(6,20-diethyl-7,7,9,17,19,19-hexamethyl-2-oxa-6-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-13-yl)-3,5,6-tris[4-(dimethylamino)phenyl]benzoic acid.
What is the SMILES notation for 4-[4-[[4-[[9-[5-[3-[4-amino-7-[[5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-2-yl]methyl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylcarbamoyl]-2-carboxyphenyl]-6-hydroxy-3-oxoxanthen-4-yl]methylcarbamoyl]phenyl]methylcarbamoyl]phenyl]sulfanyl-2-(6,20-diethyl-7,7,9,17,19,19-hexamethyl-2-oxa-6-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-13-yl)-3,5,6-tris[4-(dimethylamino)phenyl]benzoic acid?
The canonical SMILES for 4-[4-[[4-[[9-[5-[3-[4-amino-7-[[5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-2-yl]methyl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylcarbamoyl]-2-carboxyphenyl]-6-hydroxy-3-oxoxanthen-4-yl]methylcarbamoyl]phenyl]methylcarbamoyl]phenyl]sulfanyl-2-(6,20-diethyl-7,7,9,17,19,19-hexamethyl-2-oxa-6-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-13-yl)-3,5,6-tris[4-(dimethylamino)phenyl]benzoic acid is CCC1=c2cc3c(cc2C(C)=CC1(C)C)=C(c1c(C(=O)O)c(-c2ccc(N(C)C)cc2)c(-c2ccc(N(C)C)cc2)c(Sc2ccc(C(=O)NCc4ccc(C(=O)NCc5c6oc7cc(O)ccc7c(-c7cc(C(=O)NCC#Cc8cn(CC9CCC(COP(=O)(O)OP(=O)(O)O)O9)c9ncnc(N)c89)ccc7C(=O)O)c-6ccc5=O)cc4)cc2)c1-c1ccc(N(C)C)cc1)c1cc2c(cc1O3)N(CC)C(C)(C)C=C2C.
What is the InChIKey of 4-[4-[[4-[[9-[5-[3-[4-amino-7-[[5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-2-yl]methyl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylcarbamoyl]-2-carboxyphenyl]-6-hydroxy-3-oxoxanthen-4-yl]methylcarbamoyl]phenyl]methylcarbamoyl]phenyl]sulfanyl-2-(6,20-diethyl-7,7,9,17,19,19-hexamethyl-2-oxa-6-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-13-yl)-3,5,6-tris[4-(dimethylamino)phenyl]benzoic acid?
The InChIKey is XYCFEGBZRRFKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C113H109N11O19P2S/c1-15-89-84-52-93-86(50-82(84)62(3)54-112(89,5)6)100(87-51-83-63(4)55-113(7,8)124(16-2)90(83)53-94(87)141-93)101-97(67-27-36-74(37-28-67)122(13)14)104(96(66-25-34-73(35-26-66)121(11)12)95(102(101)111(132)133)65-23-32-72(33-24-65)120(9)10)146-78-41-29-69(30-42-78)107(127)116-56-64-19-21-68(22-20-64)108(128)117-57-88-91(126)46-45-81-99(80-44-38-75(125)49-92(80)142-103(81)88)85-48-70(31-43-79(85)110(130)131)109(129)115-47-17-18-71-58-123(106-98(71)105(114)118-61-119-106)59-76-39-40-77(140-76)60-139-145(137,138)143-144(134,135)136/h19-38,41-46,48-55,58,61,76-77,125H,15-16,39-40,47,56-57,59-60H2,1-14H3,(H,115,129)(H,116,127)(H,117,128)(H,130,131)(H,132,133)(H,137,138)(H2,114,118,119)(H2,134,135,136).
What are the key properties of 4-[4-[[4-[[9-[5-[3-[4-amino-7-[[5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-2-yl]methyl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylcarbamoyl]-2-carboxyphenyl]-6-hydroxy-3-oxoxanthen-4-yl]methylcarbamoyl]phenyl]methylcarbamoyl]phenyl]sulfanyl-2-(6,20-diethyl-7,7,9,17,19,19-hexamethyl-2-oxa-6-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-13-yl)-3,5,6-tris[4-(dimethylamino)phenyl]benzoic acid?
4-[4-[[4-[[9-[5-[3-[4-amino-7-[[5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-2-yl]methyl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylcarbamoyl]-2-carboxyphenyl]-6-hydroxy-3-oxoxanthen-4-yl]methylcarbamoyl]phenyl]methylcarbamoyl]phenyl]sulfanyl-2-(6,20-diethyl-7,7,9,17,19,19-hexamethyl-2-oxa-6-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-13-yl)-3,5,6-tris[4-(dimethylamino)phenyl]benzoic acid has a molecular weight of 2019.19 g/mol, XLogP of 19.14, 29 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-[[9-[5-[3-[4-amino-7-[[5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-2-yl]methyl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylcarbamoyl]-2-carboxyphenyl]-6-hydroxy-3-oxoxanthen-4-yl]methylcarbamoyl]phenyl]methylcarbamoyl]phenyl]sulfanyl-2-(6,20-diethyl-7,7,9,17,19,19-hexamethyl-2-oxa-6-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-13-yl)-3,5,6-tris[4-(dimethylamino)phenyl]benzoic acid is sourced from PubChem (CID 18724041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).