[(E,3R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxy-2-methoxypent-4-enoxy]-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]-oxophosphanium

C18H26ClN5O7PS+ — CID 129032522

IUPAC[(E,3R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxy-2-methoxypent-4-enoxy]-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]-oxophosphanium
SMILESCOC(CO[P+](=O)OCCSC(=O)C(C)(C)CO)[C@H](O)/C=C/n1cnc2c(N)nc(Cl)nc21
InChIInChI=1S/C18H26ClN5O7PS/c1-18(2,9-25)16(27)33-7-6-30-32(28)31-8-12(29-3)11(26)4-5-24-10-21-13-14(20)22-17(19)23-15(13)24/h4-5,10-12,25-26H,6-9H2,1-3H3,(H2,20,22,23)/q+1/b5-4+/t11-,12?/m1/s1
InChIKeyPXIJQXPYBWKBIV-YTCLHXHTSA-N
MW522.93 g/mol
LogP1.88
Rot. Bonds13

About [(E,3R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxy-2-methoxypent-4-enoxy]-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]-oxophosphanium

[(E,3R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxy-2-methoxypent-4-enoxy]-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]-oxophosphanium (PubChem CID 129032522) has the molecular formula C18H26ClN5O7PS+ and a molecular weight of 522.93 g/mol. Its IUPAC name is [(E,3R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxy-2-methoxypent-4-enoxy]-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]-oxophosphanium.

Molecular Properties

Compound Name[(E,3R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxy-2-methoxypent-4-enoxy]-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]-oxophosphanium
PubChem CID129032522
Molecular FormulaC18H26ClN5O7PS+
Molecular Weight522.93 g/mol
Exact Mass522.10
IUPAC Name[(E,3R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxy-2-methoxypent-4-enoxy]-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]-oxophosphanium
SMILESCOC(CO[P+](=O)OCCSC(=O)C(C)(C)CO)[C@H](O)/C=C/n1cnc2c(N)nc(Cl)nc21
InChIInChI=1S/C18H26ClN5O7PS/c1-18(2,9-25)16(27)33-7-6-30-32(28)31-8-12(29-3)11(26)4-5-24-10-21-13-14(20)22-17(19)23-15(13)24/h4-5,10-12,25-26H,6-9H2,1-3H3,(H2,20,22,23)/q+1/b5-4+/t11-,12?/m1/s1
InChIKeyPXIJQXPYBWKBIV-YTCLHXHTSA-N
XLogP1.88
TPSA171.91 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.93
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E,3R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxy-2-methoxypent-4-enoxy]-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]-oxophosphanium?
The IUPAC name of [(E,3R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxy-2-methoxypent-4-enoxy]-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]-oxophosphanium (CID 129032522) is [(E,3R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxy-2-methoxypent-4-enoxy]-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]-oxophosphanium.
What is the SMILES notation for [(E,3R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxy-2-methoxypent-4-enoxy]-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]-oxophosphanium?
The canonical SMILES for [(E,3R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxy-2-methoxypent-4-enoxy]-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]-oxophosphanium is COC(CO[P+](=O)OCCSC(=O)C(C)(C)CO)[C@H](O)/C=C/n1cnc2c(N)nc(Cl)nc21.
What is the InChIKey of [(E,3R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxy-2-methoxypent-4-enoxy]-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]-oxophosphanium?
The InChIKey is PXIJQXPYBWKBIV-YTCLHXHTSA-N. The full InChI is InChI=1S/C18H26ClN5O7PS/c1-18(2,9-25)16(27)33-7-6-30-32(28)31-8-12(29-3)11(26)4-5-24-10-21-13-14(20)22-17(19)23-15(13)24/h4-5,10-12,25-26H,6-9H2,1-3H3,(H2,20,22,23)/q+1/b5-4+/t11-,12?/m1/s1.
What are the key properties of [(E,3R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxy-2-methoxypent-4-enoxy]-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]-oxophosphanium?
[(E,3R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxy-2-methoxypent-4-enoxy]-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]-oxophosphanium has a molecular weight of 522.93 g/mol, XLogP of 1.88, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,3R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxy-2-methoxypent-4-enoxy]-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]-oxophosphanium is sourced from PubChem (CID 129032522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).