4-[2-[[3-[[(E)-4-[4-amino-7-[(2R,5R)-4-cyclopropyloxy-5-[[[dimethoxyphosphoryloxy(methoxy)phosphoryl]oxy-methoxyphosphoryl]oxymethyl]-2-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methylbut-3-enyl]amino]-3-oxopropyl]disulfanyl]ethylcarbamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid

C62H78N8O17P3S2+ — CID 163953164

About 4-[2-[[3-[[(E)-4-[4-amino-7-[(2R,5R)-4-cyclopropyloxy-5-[[[dimethoxyphosphoryloxy(methoxy)phosphoryl]oxy-methoxyphosphoryl]oxymethyl]-2-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methylbut-3-enyl]amino]-3-oxopropyl]disulfanyl]ethylcarbamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid

4-[2-[[3-[[(E)-4-[4-amino-7-[(2R,5R)-4-cyclopropyloxy-5-[[[dimethoxyphosphoryloxy(methoxy)phosphoryl]oxy-methoxyphosphoryl]oxymethyl]-2-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methylbut-3-enyl]amino]-3-oxopropyl]disulfanyl]ethylcarbamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid (PubChem CID 163953164) has the molecular formula C62H78N8O17P3S2+ and a molecular weight of 1364.40 g/mol. Its IUPAC name is 4-[2-[[3-[[(E)-4-[4-amino-7-[(2R,5R)-4-cyclopropyloxy-5-[[[dimethoxyphosphoryloxy(methoxy)phosphoryl]oxy-methoxyphosphoryl]oxymethyl]-2-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methylbut-3-enyl]amino]-3-oxopropyl]disulfanyl]ethylcarbamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[[3-[[(E)-4-[4-amino-7-[(2R,5R)-4-cyclopropyloxy-5-[[[dimethoxyphosphoryloxy(methoxy)phosphoryl]oxy-methoxyphosphoryl]oxymethyl]-2-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methylbut-3-enyl]amino]-3-oxopropyl]disulfanyl]ethylcarbamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid
• PubChem CID: 163953164
• Molecular Formula: C62H78N8O17P3S2+
• Molecular Weight: 1364.40 g/mol
• Exact Mass: 1363.41
• IUPAC Name: 4-[2-[[3-[[(E)-4-[4-amino-7-[(2R,5R)-4-cyclopropyloxy-5-[[[dimethoxyphosphoryloxy(methoxy)phosphoryl]oxy-methoxyphosphoryl]oxymethyl]-2-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methylbut-3-enyl]amino]-3-oxopropyl]disulfanyl]ethylcarbamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid
• SMILES: COP(=O)(OC)OP(=O)(OC)OP(=O)(OC)OC[C@H]1O[C@@](C)(n2cc(/C=C/C(C)CNC(=O)CCSSCCNC(=O)c3ccc(C(=O)O)c(C4=c5cc6c7c(c5Oc5c4cc4c8c5CCCN8CCC4)CCC[N+]=7CCC6)c3)c3c(N)ncnc32)CC1OC1CC1
• InChI: InChI=1S/C62H77N8O17P3S2/c1-37(15-16-41-34-70(59-52(41)58(63)66-36-67-59)62(2)32-49(83-42-18-19-42)50(85-62)35-82-89(76,80-5)87-90(77,81-6)86-88(75,78-3)79-4)33-65-51(71)21-27-91-92-28-22-64-60(72)40-17-20-43(61(73)74)46(31-40)53-47-29-38-11-7-23-68-25-9-13-44(54(38)68)56(47)84-57-45-14-10-26-69-24-8-12-39(55(45)69)30-48(53)57/h15-17,20,29-31,34,36-37,42,49-50H,7-14,18-19,21-28,32-33,35H2,1-6H3,(H4-,63,64,65,66,67,71,72,73,74)/p+1/b16-15+/t37?,49?,50-,62-,89?,90?/m1/s1
• InChIKey: SBBWINSQWZJJGN-WWTWPQJHSA-O
• XLogP: 9.08
• TPSA: 301.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 28
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1364.40
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[3-[[(E)-4-[4-amino-7-[(2R,5R)-4-cyclopropyloxy-5-[[[dimethoxyphosphoryloxy(methoxy)phosphoryl]oxy-methoxyphosphoryl]oxymethyl]-2-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methylbut-3-enyl]amino]-3-oxopropyl]disulfanyl]ethylcarbamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid?

The IUPAC name of 4-[2-[[3-[[(E)-4-[4-amino-7-[(2R,5R)-4-cyclopropyloxy-5-[[[dimethoxyphosphoryloxy(methoxy)phosphoryl]oxy-methoxyphosphoryl]oxymethyl]-2-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methylbut-3-enyl]amino]-3-oxopropyl]disulfanyl]ethylcarbamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid (CID 163953164) is 4-[2-[[3-[[(E)-4-[4-amino-7-[(2R,5R)-4-cyclopropyloxy-5-[[[dimethoxyphosphoryloxy(methoxy)phosphoryl]oxy-methoxyphosphoryl]oxymethyl]-2-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methylbut-3-enyl]amino]-3-oxopropyl]disulfanyl]ethylcarbamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid.

What is the SMILES notation for 4-[2-[[3-[[(E)-4-[4-amino-7-[(2R,5R)-4-cyclopropyloxy-5-[[[dimethoxyphosphoryloxy(methoxy)phosphoryl]oxy-methoxyphosphoryl]oxymethyl]-2-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methylbut-3-enyl]amino]-3-oxopropyl]disulfanyl]ethylcarbamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid?

The canonical SMILES for 4-[2-[[3-[[(E)-4-[4-amino-7-[(2R,5R)-4-cyclopropyloxy-5-[[[dimethoxyphosphoryloxy(methoxy)phosphoryl]oxy-methoxyphosphoryl]oxymethyl]-2-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methylbut-3-enyl]amino]-3-oxopropyl]disulfanyl]ethylcarbamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid is COP(=O)(OC)OP(=O)(OC)OP(=O)(OC)OC[C@H]1O[C@@](C)(n2cc(/C=C/C(C)CNC(=O)CCSSCCNC(=O)c3ccc(C(=O)O)c(C4=c5cc6c7c(c5Oc5c4cc4c8c5CCCN8CCC4)CCC[N+]=7CCC6)c3)c3c(N)ncnc32)CC1OC1CC1.

What is the InChIKey of 4-[2-[[3-[[(E)-4-[4-amino-7-[(2R,5R)-4-cyclopropyloxy-5-[[[dimethoxyphosphoryloxy(methoxy)phosphoryl]oxy-methoxyphosphoryl]oxymethyl]-2-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methylbut-3-enyl]amino]-3-oxopropyl]disulfanyl]ethylcarbamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid?

The InChIKey is SBBWINSQWZJJGN-WWTWPQJHSA-O. The full InChI is InChI=1S/C62H77N8O17P3S2/c1-37(15-16-41-34-70(59-52(41)58(63)66-36-67-59)62(2)32-49(83-42-18-19-42)50(85-62)35-82-89(76,80-5)87-90(77,81-6)86-88(75,78-3)79-4)33-65-51(71)21-27-91-92-28-22-64-60(72)40-17-20-43(61(73)74)46(31-40)53-47-29-38-11-7-23-68-25-9-13-44(54(38)68)56(47)84-57-45-14-10-26-69-24-8-12-39(55(45)69)30-48(53)57/h15-17,20,29-31,34,36-37,42,49-50H,7-14,18-19,21-28,32-33,35H2,1-6H3,(H4-,63,64,65,66,67,71,72,73,74)/p+1/b16-15+/t37?,49?,50-,62-,89?,90?/m1/s1.

What are the key properties of 4-[2-[[3-[[(E)-4-[4-amino-7-[(2R,5R)-4-cyclopropyloxy-5-[[[dimethoxyphosphoryloxy(methoxy)phosphoryl]oxy-methoxyphosphoryl]oxymethyl]-2-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methylbut-3-enyl]amino]-3-oxopropyl]disulfanyl]ethylcarbamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid?

4-[2-[[3-[[(E)-4-[4-amino-7-[(2R,5R)-4-cyclopropyloxy-5-[[[dimethoxyphosphoryloxy(methoxy)phosphoryl]oxy-methoxyphosphoryl]oxymethyl]-2-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methylbut-3-enyl]amino]-3-oxopropyl]disulfanyl]ethylcarbamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid has a molecular weight of 1364.40 g/mol, XLogP of 9.08, 28 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[3-[[(E)-4-[4-amino-7-[(2R,5R)-4-cyclopropyloxy-5-[[[dimethoxyphosphoryloxy(methoxy)phosphoryl]oxy-methoxyphosphoryl]oxymethyl]-2-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methylbut-3-enyl]amino]-3-oxopropyl]disulfanyl]ethylcarbamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid is sourced from PubChem (CID 163953164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).