1-[6-[1-[[3-[3-[4-amino-1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]propan-2-ylamino]-6-oxohexyl]-2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid — IUPAC name, SMILES, InChIKey & properties

Name: 1-[6-[1-[[3-[3-[4-amino-1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]propan-2-ylamino]-6-oxohexyl]-2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 1-[6-[1-[[3-[3-[4-amino-1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]propan-2-ylamino]-6-oxohexyl]-2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid

1-[6-[1-[[3-[3-[4-amino-1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]propan-2-ylamino]-6-oxohexyl]-2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid (PubChem CID 91573886) has the molecular formula C52H71N7O18P3S3+ and a molecular weight of 1271.29 g/mol. Its IUPAC name is 1-[6-[1-[[3-[3-[4-amino-1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]propan-2-ylamino]-6-oxohexyl]-2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid.

Molecular Properties

Compound Name	1-[6-[1-[[3-[3-[4-amino-1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]propan-2-ylamino]-6-oxohexyl]-2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid
PubChem CID	91573886
Molecular Formula	C52H71N7O18P3S3+
Molecular Weight	1271.29 g/mol
Exact Mass	1270.32
IUPAC Name	1-[6-[1-[[3-[3-[4-amino-1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]propan-2-ylamino]-6-oxohexyl]-2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid
SMILES	CCN1C(=CC=CC=CC2=[N+](CCCCCC(=O)NC(C)CSSCCC(=O)NCC#Cc3cn([C@H]4C[C@@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O4)c(=O)nc3N)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(C)ccc21
InChI	InChI=1S/C52H70N7O18P3S3/c1-8-57-40-22-20-34(2)28-38(40)51(4,5)44(57)17-11-9-12-18-45-52(6,7)39-29-37(83(71,72)73)21-23-41(39)58(45)26-14-10-13-19-47(62)55-35(3)33-82-81-27-24-46(61)54-25-15-16-36-31-59(50(63)56-49(36)53)48-30-42(60)43(75-48)32-74-79(67,68)77-80(69,70)76-78(64,65)66/h9,11-12,17-18,20-23,28-29,31,35,42-43,48,60H,8,10,13-14,19,24-27,30,32-33H2,1-7H3,(H8-,53,54,55,56,61,62,63,64,65,66,67,68,69,70,71,72,73)/p+1/t35?,42-,43-,48-/m1/s1
InChIKey	VVPLJTMTHIXRLU-QZYDILFMSA-O
XLogP	6.57
TPSA	369.01 Å²
H-Bond Donors	9
H-Bond Acceptors	19
Rotatable Bonds	27
Heavy Atoms	83
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1271.29
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-[6-[1-[[3-[3-[4-amino-1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]propan-2-ylamino]-6-oxohexyl]-2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[6-[1-[[3-[3-[4-amino-1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]propan-2-ylamino]-6-oxohexyl]-2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid?

The IUPAC name of 1-[6-[1-[[3-[3-[4-amino-1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]propan-2-ylamino]-6-oxohexyl]-2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid (CID 91573886) is 1-[6-[1-[[3-[3-[4-amino-1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]propan-2-ylamino]-6-oxohexyl]-2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid.

What is the SMILES notation for 1-[6-[1-[[3-[3-[4-amino-1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]propan-2-ylamino]-6-oxohexyl]-2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid?

The canonical SMILES for 1-[6-[1-[[3-[3-[4-amino-1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]propan-2-ylamino]-6-oxohexyl]-2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid is CCN1C(=CC=CC=CC2=[N+](CCCCCC(=O)NC(C)CSSCCC(=O)NCC#Cc3cn([C@H]4C[C@@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O4)c(=O)nc3N)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(C)ccc21.

What is the InChIKey of 1-[6-[1-[[3-[3-[4-amino-1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]propan-2-ylamino]-6-oxohexyl]-2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid?

The InChIKey is VVPLJTMTHIXRLU-QZYDILFMSA-O. The full InChI is InChI=1S/C52H70N7O18P3S3/c1-8-57-40-22-20-34(2)28-38(40)51(4,5)44(57)17-11-9-12-18-45-52(6,7)39-29-37(83(71,72)73)21-23-41(39)58(45)26-14-10-13-19-47(62)55-35(3)33-82-81-27-24-46(61)54-25-15-16-36-31-59(50(63)56-49(36)53)48-30-42(60)43(75-48)32-74-79(67,68)77-80(69,70)76-78(64,65)66/h9,11-12,17-18,20-23,28-29,31,35,42-43,48,60H,8,10,13-14,19,24-27,30,32-33H2,1-7H3,(H8-,53,54,55,56,61,62,63,64,65,66,67,68,69,70,71,72,73)/p+1/t35?,42-,43-,48-/m1/s1.

What are the key properties of 1-[6-[1-[[3-[3-[4-amino-1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]propan-2-ylamino]-6-oxohexyl]-2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid?

Where does this data come from?

All data for 1-[6-[1-[[3-[3-[4-amino-1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]propan-2-ylamino]-6-oxohexyl]-2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid is sourced from PubChem (CID 91573886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).