(6Z)-3-amino-9-[5-[2-[2-[2-[[3-[5-[3-[1-[(2R,4R,5R)-4-[(ethyldisulfanyl)methoxy]-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoylamino]pentoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyl]-2-(hydroxymethyl)phenyl]-6-hydrazinylidenexanthene-4,5-disulfonic acid

C55H76N9O29P3S6 — CID 129118009

About (6Z)-3-amino-9-[5-[2-[2-[2-[[3-[5-[3-[1-[(2R,4R,5R)-4-[(ethyldisulfanyl)methoxy]-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoylamino]pentoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyl]-2-(hydroxymethyl)phenyl]-6-hydrazinylidenexanthene-4,5-disulfonic acid

(6Z)-3-amino-9-[5-[2-[2-[2-[[3-[5-[3-[1-[(2R,4R,5R)-4-[(ethyldisulfanyl)methoxy]-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoylamino]pentoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyl]-2-(hydroxymethyl)phenyl]-6-hydrazinylidenexanthene-4,5-disulfonic acid (PubChem CID 129118009) has the molecular formula C55H76N9O29P3S6 and a molecular weight of 1612.57 g/mol. Its IUPAC name is (6Z)-3-amino-9-[5-[2-[2-[2-[[3-[5-[3-[1-[(2R,4R,5R)-4-[(ethyldisulfanyl)methoxy]-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoylamino]pentoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyl]-2-(hydroxymethyl)phenyl]-6-hydrazinylidenexanthene-4,5-disulfonic acid.

Molecular Properties

• Compound Name: (6Z)-3-amino-9-[5-[2-[2-[2-[[3-[5-[3-[1-[(2R,4R,5R)-4-[(ethyldisulfanyl)methoxy]-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoylamino]pentoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyl]-2-(hydroxymethyl)phenyl]-6-hydrazinylidenexanthene-4,5-disulfonic acid
• PubChem CID: 129118009
• Molecular Formula: C55H76N9O29P3S6
• Molecular Weight: 1612.57 g/mol
• Exact Mass: 1611.23
• IUPAC Name: (6Z)-3-amino-9-[5-[2-[2-[2-[[3-[5-[3-[1-[(2R,4R,5R)-4-[(ethyldisulfanyl)methoxy]-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoylamino]pentoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyl]-2-(hydroxymethyl)phenyl]-6-hydrazinylidenexanthene-4,5-disulfonic acid
• SMILES: CCSSCO[C@@H]1C[C@H](n2cc(C#CCNC(=O)NCCCCCOCSSC(C)(C)CCOC(=O)NCCOCCOCCNC(=O)c3ccc(CO)c(-c4c5cc/c(=N/N)c(S(=O)(=O)O)c-5oc5c(S(=O)(=O)O)c(N)ccc45)c3)c(=O)[nH]c2=O)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O
• InChI: InChI=1S/C55H76N9O29P3S6/c1-4-97-98-33-88-42-28-44(90-43(42)31-89-95(74,75)93-96(76,77)92-94(71,72)73)64-29-35(51(67)62-53(64)69)9-8-18-60-52(68)59-17-6-5-7-21-86-32-99-100-55(2,3)16-22-87-54(70)61-20-24-85-26-25-84-23-19-58-50(66)34-10-11-36(30-65)39(27-34)45-37-12-14-40(56)48(101(78,79)80)46(37)91-47-38(45)13-15-41(63-57)49(47)102(81,82)83/h10-15,27,29,42-44,65H,4-7,16-26,28,30-33,56-57H2,1-3H3,(H,58,66)(H,61,70)(H,74,75)(H,76,77)(H2,59,60,68)(H,62,67,69)(H2,71,72,73)(H,78,79,80)(H,81,82,83)/b63-41-/t42-,43-,44-/m1/s1
• InChIKey: NRIDTMPOOQOZDR-CKZUDODVSA-N
• XLogP: 4.31
• TPSA: 575.90 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 31
• Rotatable Bonds: 41
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1612.57
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6Z)-3-amino-9-[5-[2-[2-[2-[[3-[5-[3-[1-[(2R,4R,5R)-4-[(ethyldisulfanyl)methoxy]-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoylamino]pentoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyl]-2-(hydroxymethyl)phenyl]-6-hydrazinylidenexanthene-4,5-disulfonic acid?

The IUPAC name of (6Z)-3-amino-9-[5-[2-[2-[2-[[3-[5-[3-[1-[(2R,4R,5R)-4-[(ethyldisulfanyl)methoxy]-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoylamino]pentoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyl]-2-(hydroxymethyl)phenyl]-6-hydrazinylidenexanthene-4,5-disulfonic acid (CID 129118009) is (6Z)-3-amino-9-[5-[2-[2-[2-[[3-[5-[3-[1-[(2R,4R,5R)-4-[(ethyldisulfanyl)methoxy]-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoylamino]pentoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyl]-2-(hydroxymethyl)phenyl]-6-hydrazinylidenexanthene-4,5-disulfonic acid.

What is the SMILES notation for (6Z)-3-amino-9-[5-[2-[2-[2-[[3-[5-[3-[1-[(2R,4R,5R)-4-[(ethyldisulfanyl)methoxy]-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoylamino]pentoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyl]-2-(hydroxymethyl)phenyl]-6-hydrazinylidenexanthene-4,5-disulfonic acid?

The canonical SMILES for (6Z)-3-amino-9-[5-[2-[2-[2-[[3-[5-[3-[1-[(2R,4R,5R)-4-[(ethyldisulfanyl)methoxy]-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoylamino]pentoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyl]-2-(hydroxymethyl)phenyl]-6-hydrazinylidenexanthene-4,5-disulfonic acid is CCSSCO[C@@H]1C[C@H](n2cc(C#CCNC(=O)NCCCCCOCSSC(C)(C)CCOC(=O)NCCOCCOCCNC(=O)c3ccc(CO)c(-c4c5cc/c(=N/N)c(S(=O)(=O)O)c-5oc5c(S(=O)(=O)O)c(N)ccc45)c3)c(=O)[nH]c2=O)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O.

What is the InChIKey of (6Z)-3-amino-9-[5-[2-[2-[2-[[3-[5-[3-[1-[(2R,4R,5R)-4-[(ethyldisulfanyl)methoxy]-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoylamino]pentoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyl]-2-(hydroxymethyl)phenyl]-6-hydrazinylidenexanthene-4,5-disulfonic acid?

The InChIKey is NRIDTMPOOQOZDR-CKZUDODVSA-N. The full InChI is InChI=1S/C55H76N9O29P3S6/c1-4-97-98-33-88-42-28-44(90-43(42)31-89-95(74,75)93-96(76,77)92-94(71,72)73)64-29-35(51(67)62-53(64)69)9-8-18-60-52(68)59-17-6-5-7-21-86-32-99-100-55(2,3)16-22-87-54(70)61-20-24-85-26-25-84-23-19-58-50(66)34-10-11-36(30-65)39(27-34)45-37-12-14-40(56)48(101(78,79)80)46(37)91-47-38(45)13-15-41(63-57)49(47)102(81,82)83/h10-15,27,29,42-44,65H,4-7,16-26,28,30-33,56-57H2,1-3H3,(H,58,66)(H,61,70)(H,74,75)(H,76,77)(H2,59,60,68)(H,62,67,69)(H2,71,72,73)(H,78,79,80)(H,81,82,83)/b63-41-/t42-,43-,44-/m1/s1.

What are the key properties of (6Z)-3-amino-9-[5-[2-[2-[2-[[3-[5-[3-[1-[(2R,4R,5R)-4-[(ethyldisulfanyl)methoxy]-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoylamino]pentoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyl]-2-(hydroxymethyl)phenyl]-6-hydrazinylidenexanthene-4,5-disulfonic acid?

(6Z)-3-amino-9-[5-[2-[2-[2-[[3-[5-[3-[1-[(2R,4R,5R)-4-[(ethyldisulfanyl)methoxy]-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoylamino]pentoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyl]-2-(hydroxymethyl)phenyl]-6-hydrazinylidenexanthene-4,5-disulfonic acid has a molecular weight of 1612.57 g/mol, XLogP of 4.31, 41 rotatable bonds, 14 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (6Z)-3-amino-9-[5-[2-[2-[2-[[3-[5-[3-[1-[(2R,4R,5R)-4-[(ethyldisulfanyl)methoxy]-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoylamino]pentoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyl]-2-(hydroxymethyl)phenyl]-6-hydrazinylidenexanthene-4,5-disulfonic acid is sourced from PubChem (CID 129118009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).