[7-[[4-[3-[4-amino-7-[4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-4-oxobutyl]-methylamino]phenothiazin-3-ylidene]-dimethylazanium;yttrium

C33H38N8O7PSY+ — CID 170614643

IUPAC[7-[[4-[3-[4-amino-7-[4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-4-oxobutyl]-methylamino]phenothiazin-3-ylidene]-dimethylazanium;yttrium
SMILESCN(CCCC(=O)NCC#Cc1cn(C2CC(O)C(COP(=O)(O)O)O2)c2ncnc(N)c12)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1.[Y]
InChIInChI=1S/C33H37N8O7PS.Y/c1-39(2)21-8-10-23-27(14-21)50-28-15-22(9-11-24(28)38-23)40(3)13-5-7-29(43)35-12-4-6-20-17-41(33-31(20)32(34)36-19-37-33)30-16-25(42)26(48-30)18-47-49(44,45)46;/h8-11,14-15,17,19,25-26,30,42H,5,7,12-13,16,18H2,1-3H3,(H4-,34,35,36,37,43,44,45,46);/p+1
InChIKeyYWDPGHAAHBUGHB-UHFFFAOYSA-O
MW810.66 g/mol
LogP1.90
Rot. Bonds10

About [7-[[4-[3-[4-amino-7-[4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-4-oxobutyl]-methylamino]phenothiazin-3-ylidene]-dimethylazanium;yttrium

[7-[[4-[3-[4-amino-7-[4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-4-oxobutyl]-methylamino]phenothiazin-3-ylidene]-dimethylazanium;yttrium (PubChem CID 170614643) has the molecular formula C33H38N8O7PSY+ and a molecular weight of 810.66 g/mol. Its IUPAC name is [7-[[4-[3-[4-amino-7-[4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-4-oxobutyl]-methylamino]phenothiazin-3-ylidene]-dimethylazanium;yttrium.

Molecular Properties

Compound Name[7-[[4-[3-[4-amino-7-[4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-4-oxobutyl]-methylamino]phenothiazin-3-ylidene]-dimethylazanium;yttrium
PubChem CID170614643
Molecular FormulaC33H38N8O7PSY+
Molecular Weight810.66 g/mol
Exact Mass810.14
IUPAC Name[7-[[4-[3-[4-amino-7-[4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-4-oxobutyl]-methylamino]phenothiazin-3-ylidene]-dimethylazanium;yttrium
SMILESCN(CCCC(=O)NCC#Cc1cn(C2CC(O)C(COP(=O)(O)O)O2)c2ncnc(N)c12)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1.[Y]
InChIInChI=1S/C33H37N8O7PS.Y/c1-39(2)21-8-10-23-27(14-21)50-28-15-22(9-11-24(28)38-23)40(3)13-5-7-29(43)35-12-4-6-20-17-41(33-31(20)32(34)36-19-37-33)30-16-25(42)26(48-30)18-47-49(44,45)46;/h8-11,14-15,17,19,25-26,30,42H,5,7,12-13,16,18H2,1-3H3,(H4-,34,35,36,37,43,44,45,46);/p+1
InChIKeyYWDPGHAAHBUGHB-UHFFFAOYSA-O
XLogP1.90
TPSA201.19 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.66
LogP ≤ 51.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [7-[[4-[3-[4-amino-7-[4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-4-oxobutyl]-methylamino]phenothiazin-3-ylidene]-dimethylazanium;yttrium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [7-[[4-[3-[4-amino-7-[4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-4-oxobutyl]-methylamino]phenothiazin-3-ylidene]-dimethylazanium;yttrium?
The IUPAC name of [7-[[4-[3-[4-amino-7-[4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-4-oxobutyl]-methylamino]phenothiazin-3-ylidene]-dimethylazanium;yttrium (CID 170614643) is [7-[[4-[3-[4-amino-7-[4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-4-oxobutyl]-methylamino]phenothiazin-3-ylidene]-dimethylazanium;yttrium.
What is the SMILES notation for [7-[[4-[3-[4-amino-7-[4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-4-oxobutyl]-methylamino]phenothiazin-3-ylidene]-dimethylazanium;yttrium?
The canonical SMILES for [7-[[4-[3-[4-amino-7-[4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-4-oxobutyl]-methylamino]phenothiazin-3-ylidene]-dimethylazanium;yttrium is CN(CCCC(=O)NCC#Cc1cn(C2CC(O)C(COP(=O)(O)O)O2)c2ncnc(N)c12)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1.[Y].
What is the InChIKey of [7-[[4-[3-[4-amino-7-[4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-4-oxobutyl]-methylamino]phenothiazin-3-ylidene]-dimethylazanium;yttrium?
The InChIKey is YWDPGHAAHBUGHB-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H37N8O7PS.Y/c1-39(2)21-8-10-23-27(14-21)50-28-15-22(9-11-24(28)38-23)40(3)13-5-7-29(43)35-12-4-6-20-17-41(33-31(20)32(34)36-19-37-33)30-16-25(42)26(48-30)18-47-49(44,45)46;/h8-11,14-15,17,19,25-26,30,42H,5,7,12-13,16,18H2,1-3H3,(H4-,34,35,36,37,43,44,45,46);/p+1.
What are the key properties of [7-[[4-[3-[4-amino-7-[4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-4-oxobutyl]-methylamino]phenothiazin-3-ylidene]-dimethylazanium;yttrium?
[7-[[4-[3-[4-amino-7-[4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-4-oxobutyl]-methylamino]phenothiazin-3-ylidene]-dimethylazanium;yttrium has a molecular weight of 810.66 g/mol, XLogP of 1.90, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[[4-[3-[4-amino-7-[4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-4-oxobutyl]-methylamino]phenothiazin-3-ylidene]-dimethylazanium;yttrium is sourced from PubChem (CID 170614643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).