4-[4-[[4-[[9-[5-[3-[4-amino-7-[5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-2-yl]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

C112H107N11O19P2S — CID 59941392

IUPAC4-[4-[[4-[[9-[5-[3-[4-amino-7-[5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-2-yl]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(C9CCC(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/C112H107N11O19P2S/c1-15-87-82-52-91-84(50-80(82)61(3)54-111(87,5)6)99(85-51-81-62(4)55-112(7,8)123(16-2)88(81)53-92(85)140-91)100-96(66-27-36-73(37-28-66)121(13)14)103(95(65-25-34-72(35-26-65)120(11)12)94(101(100)110(131)132)64-23-32-71(33-24-64)119(9)10)145-76-40-29-68(30-41-76)106(126)115-56-63-19-21-67(22-20-63)107(127)116-57-86-89(125)45-44-79-98(78-43-38-74(124)49-90(78)141-102(79)86)83-48-69(31-42-77(83)109(129)130)108(128)114-47-17-18-70-58-122(105-97(70)104(113)117-60-118-105)93-46-39-75(139-93)59-138-144(136,137)142-143(133,134)135/h19-38,40-45,48-55,58,60,75,93,124H,15-16,39,46-47,56-57,59H2,1-14H3,(H,114,128)(H,115,126)(H,116,127)(H,129,130)(H,131,132)(H,136,137)(H2,113,117,118)(H2,133,134,135)
InChIKeyVNULTXSHNLOMHZ-UHFFFAOYSA-N
MW2005.16 g/mol
LogP19.27
Rot. Bonds28

About 4-[4-[[4-[[9-[5-[3-[4-amino-7-[5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-2-yl]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]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 59941392) has the molecular formula C112H107N11O19P2S and a molecular weight of 2005.16 g/mol. Its IUPAC name is 4-[4-[[4-[[9-[5-[3-[4-amino-7-[5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-2-yl]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]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 CID59941392
Molecular FormulaC112H107N11O19P2S
Molecular Weight2005.16 g/mol
Exact Mass2003.69
IUPAC Name4-[4-[[4-[[9-[5-[3-[4-amino-7-[5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-2-yl]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(C9CCC(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/C112H107N11O19P2S/c1-15-87-82-52-91-84(50-80(82)61(3)54-111(87,5)6)99(85-51-81-62(4)55-112(7,8)123(16-2)88(81)53-92(85)140-91)100-96(66-27-36-73(37-28-66)121(13)14)103(95(65-25-34-72(35-26-65)120(11)12)94(101(100)110(131)132)64-23-32-71(33-24-64)119(9)10)145-76-40-29-68(30-41-76)106(126)115-56-63-19-21-67(22-20-63)107(127)116-57-86-89(125)45-44-79-98(78-43-38-74(124)49-90(78)141-102(79)86)83-48-69(31-42-77(83)109(129)130)108(128)114-47-17-18-70-58-122(105-97(70)104(113)117-60-118-105)93-46-39-75(139-93)59-138-144(136,137)142-143(133,134)135/h19-38,40-45,48-55,58,60,75,93,124H,15-16,39,46-47,56-57,59H2,1-14H3,(H,114,128)(H,115,126)(H,116,127)(H,129,130)(H,131,132)(H,136,137)(H2,113,117,118)(H2,133,134,135)
InChIKeyVNULTXSHNLOMHZ-UHFFFAOYSA-N
XLogP19.27
TPSA413.78 Ų
H-Bond Donors10
H-Bond Acceptors23
Rotatable Bonds28
Heavy Atoms145
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002005.16
LogP ≤ 519.27
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]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]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]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 59941392) is 4-[4-[[4-[[9-[5-[3-[4-amino-7-[5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-2-yl]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]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]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(C9CCC(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]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 VNULTXSHNLOMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C112H107N11O19P2S/c1-15-87-82-52-91-84(50-80(82)61(3)54-111(87,5)6)99(85-51-81-62(4)55-112(7,8)123(16-2)88(81)53-92(85)140-91)100-96(66-27-36-73(37-28-66)121(13)14)103(95(65-25-34-72(35-26-65)120(11)12)94(101(100)110(131)132)64-23-32-71(33-24-64)119(9)10)145-76-40-29-68(30-41-76)106(126)115-56-63-19-21-67(22-20-63)107(127)116-57-86-89(125)45-44-79-98(78-43-38-74(124)49-90(78)141-102(79)86)83-48-69(31-42-77(83)109(129)130)108(128)114-47-17-18-70-58-122(105-97(70)104(113)117-60-118-105)93-46-39-75(139-93)59-138-144(136,137)142-143(133,134)135/h19-38,40-45,48-55,58,60,75,93,124H,15-16,39,46-47,56-57,59H2,1-14H3,(H,114,128)(H,115,126)(H,116,127)(H,129,130)(H,131,132)(H,136,137)(H2,113,117,118)(H2,133,134,135).
What are the key properties of 4-[4-[[4-[[9-[5-[3-[4-amino-7-[5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-2-yl]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]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 2005.16 g/mol, XLogP of 19.27, 28 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]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 59941392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).