2-chloro-9-(17-methoxy-17-oxoheptadecyl)-6-[2-(sulfinoamino)ethylamino]purine

C25H43ClN6O4S — CID 175185856

IUPAC2-chloro-9-(17-methoxy-17-oxoheptadecyl)-6-[2-(sulfinoamino)ethylamino]purine
SMILESCOC(=O)CCCCCCCCCCCCCCCCn1cnc2c(NCCNS(=O)O)nc(Cl)nc21
InChIInChI=1S/C25H43ClN6O4S/c1-36-21(33)16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-19-32-20-28-22-23(27-17-18-29-37(34)35)30-25(26)31-24(22)32/h20,29H,2-19H2,1H3,(H,34,35)(H,27,30,31)
InChIKeyULZKVSHNMMYFAO-UHFFFAOYSA-N
MW559.18 g/mol
LogP5.64
Rot. Bonds22

About 2-chloro-9-(17-methoxy-17-oxoheptadecyl)-6-[2-(sulfinoamino)ethylamino]purine

2-chloro-9-(17-methoxy-17-oxoheptadecyl)-6-[2-(sulfinoamino)ethylamino]purine (PubChem CID 175185856) has the molecular formula C25H43ClN6O4S and a molecular weight of 559.18 g/mol. Its IUPAC name is 2-chloro-9-(17-methoxy-17-oxoheptadecyl)-6-[2-(sulfinoamino)ethylamino]purine.

Molecular Properties

Compound Name2-chloro-9-(17-methoxy-17-oxoheptadecyl)-6-[2-(sulfinoamino)ethylamino]purine
PubChem CID175185856
Molecular FormulaC25H43ClN6O4S
Molecular Weight559.18 g/mol
Exact Mass558.28
IUPAC Name2-chloro-9-(17-methoxy-17-oxoheptadecyl)-6-[2-(sulfinoamino)ethylamino]purine
SMILESCOC(=O)CCCCCCCCCCCCCCCCn1cnc2c(NCCNS(=O)O)nc(Cl)nc21
InChIInChI=1S/C25H43ClN6O4S/c1-36-21(33)16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-19-32-20-28-22-23(27-17-18-29-37(34)35)30-25(26)31-24(22)32/h20,29H,2-19H2,1H3,(H,34,35)(H,27,30,31)
InChIKeyULZKVSHNMMYFAO-UHFFFAOYSA-N
XLogP5.64
TPSA131.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.18
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 7-(2,6-dichloropurin-9-yl)heptanoate
CID 118366979
dimethyl 2-[2-[2-chloro-6-(methylamino)purin-9-yl]ethyl]propanedioate
CID 10641015
9-butyl-2-chloro-N-methylpurin-6-amine
CID 142222305
1-[2-[2-chloro-6-(propylamino)purin-9-yl]ethyl]pyrrolidin-2-one
CID 117082328
methyl 16-[2-chloro-6-(dimethylamino)purin-7-yl]hexadecanoate;methyl 16-[2-chloro-6-(methylamino)purin-7-yl]hexadecanoate;methyl 16-(2,6-dichloropurin-7-yl)hexadecanoate
CID 165052247
9-(3-bromopropyl)-2-chloro-6-methoxypurine
CID 87244085
2-chloro-N-[(3,4-dimethoxyphenyl)methyl]-9-propylpurin-6-amine
CID 18002244
4-[[2-chloro-6-[(4-methoxyphenyl)methylamino]purin-9-yl]methyl]benzamide
CID 121390711
ethyl 2-[2-chloro-6-(2-morpholin-4-ylethylamino)purin-9-yl]acetate;ethyl 2-(2,6-dichloropurin-9-yl)acetate;2-morpholin-4-ylethanamine
CID 157487175
methyl 6-[(5-chloro-2-methoxypyrimidin-4-yl)amino]hexanoate
CID 80753174
methyl 6-[(4-ethyl-3-oxopyrazin-2-yl)amino]hexanoate
CID 62927654
hexadecyl 2-[[2-chloro-9-[3-(hydroxymethyl)-3-methoxypent-4-ynyl]purin-6-yl]carbamoyloxy]acetate
CID 170070654

Frequently Asked Questions

What is the IUPAC name of 2-chloro-9-(17-methoxy-17-oxoheptadecyl)-6-[2-(sulfinoamino)ethylamino]purine?
The IUPAC name of 2-chloro-9-(17-methoxy-17-oxoheptadecyl)-6-[2-(sulfinoamino)ethylamino]purine (CID 175185856) is 2-chloro-9-(17-methoxy-17-oxoheptadecyl)-6-[2-(sulfinoamino)ethylamino]purine.
What is the SMILES notation for 2-chloro-9-(17-methoxy-17-oxoheptadecyl)-6-[2-(sulfinoamino)ethylamino]purine?
The canonical SMILES for 2-chloro-9-(17-methoxy-17-oxoheptadecyl)-6-[2-(sulfinoamino)ethylamino]purine is COC(=O)CCCCCCCCCCCCCCCCn1cnc2c(NCCNS(=O)O)nc(Cl)nc21.
What is the InChIKey of 2-chloro-9-(17-methoxy-17-oxoheptadecyl)-6-[2-(sulfinoamino)ethylamino]purine?
The InChIKey is ULZKVSHNMMYFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43ClN6O4S/c1-36-21(33)16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-19-32-20-28-22-23(27-17-18-29-37(34)35)30-25(26)31-24(22)32/h20,29H,2-19H2,1H3,(H,34,35)(H,27,30,31).
What are the key properties of 2-chloro-9-(17-methoxy-17-oxoheptadecyl)-6-[2-(sulfinoamino)ethylamino]purine?
2-chloro-9-(17-methoxy-17-oxoheptadecyl)-6-[2-(sulfinoamino)ethylamino]purine has a molecular weight of 559.18 g/mol, XLogP of 5.64, 22 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-9-(17-methoxy-17-oxoheptadecyl)-6-[2-(sulfinoamino)ethylamino]purine is sourced from PubChem (CID 175185856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).