[2-[5-[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(4-methylphenoxy)phosphoryl]oxydithian-3-yl]phenyl]methanol

C27H32N5O5PS2 — CID 123810839

IUPAC[2-[5-[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(4-methylphenoxy)phosphoryl]oxydithian-3-yl]phenyl]methanol
SMILESCc1ccc(OP(=O)(COC(C)Cn2cnc3c(N)ncnc32)OC2CSSC(c3ccccc3CO)C2)cc1
InChIInChI=1S/C27H32N5O5PS2/c1-18-7-9-21(10-8-18)36-38(34,17-35-19(2)12-32-16-31-25-26(28)29-15-30-27(25)32)37-22-11-24(40-39-14-22)23-6-4-3-5-20(23)13-33/h3-10,15-16,19,22,24,33H,11-14,17H2,1-2H3,(H2,28,29,30)
InChIKeyQBVKGKWWQQXUDX-UHFFFAOYSA-N
MW601.69 g/mol
LogP5.76
Rot. Bonds11

About [2-[5-[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(4-methylphenoxy)phosphoryl]oxydithian-3-yl]phenyl]methanol

[2-[5-[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(4-methylphenoxy)phosphoryl]oxydithian-3-yl]phenyl]methanol (PubChem CID 123810839) has the molecular formula C27H32N5O5PS2 and a molecular weight of 601.69 g/mol. Its IUPAC name is [2-[5-[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(4-methylphenoxy)phosphoryl]oxydithian-3-yl]phenyl]methanol.

Molecular Properties

Compound Name[2-[5-[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(4-methylphenoxy)phosphoryl]oxydithian-3-yl]phenyl]methanol
PubChem CID123810839
Molecular FormulaC27H32N5O5PS2
Molecular Weight601.69 g/mol
Exact Mass601.16
IUPAC Name[2-[5-[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(4-methylphenoxy)phosphoryl]oxydithian-3-yl]phenyl]methanol
SMILESCc1ccc(OP(=O)(COC(C)Cn2cnc3c(N)ncnc32)OC2CSSC(c3ccccc3CO)C2)cc1
InChIInChI=1S/C27H32N5O5PS2/c1-18-7-9-21(10-8-18)36-38(34,17-35-19(2)12-32-16-31-25-26(28)29-15-30-27(25)32)37-22-11-24(40-39-14-22)23-6-4-3-5-20(23)13-33/h3-10,15-16,19,22,24,33H,11-14,17H2,1-2H3,(H2,28,29,30)
InChIKeyQBVKGKWWQQXUDX-UHFFFAOYSA-N
XLogP5.76
TPSA134.61 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500601.69
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

9-[2-[[(3-chlorophenoxy)-(dithian-4-yloxy)phosphoryl]methoxy]propyl]purin-6-amine
CID 123959611
9-[(2R)-2-[[phenoxy-[(4S,5S)-5-phenylmethoxydithian-4-yl]oxyphosphoryl]methoxy]propyl]purin-6-amine
CID 90213484
9-[(2R)-2-[[(2-methylphenoxy)-[(5R)-5-phenylmethoxydithian-4-yl]oxyphosphoryl]methoxy]propyl]purin-6-amine
CID 118491199
9-[(2R)-2-[[(2-methylphenoxy)-[(4R,5R)-5-phenylmethoxydithian-4-yl]oxyphosphoryl]methoxy]propyl]purin-6-amine
CID 90213545
9-[(2R)-2-[[(3-chlorophenoxy)-[(5R)-5-phenylmethoxydithian-4-yl]oxyphosphoryl]methoxy]propyl]purin-6-amine
CID 118491195
9-[(2R)-2-[[octadecoxy(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine
CID 176959248
9-[2-[[chloromethyl(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine
CID 123273553
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-methoxyphenoxy)phosphinic acid
CID 118214141
9-[(2R)-2-[[2-octadecoxyethoxy(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine
CID 90429193
9-[(2R)-2-[[[2,2-dimethyl-3-[(2-methylphenyl)methoxy]propyl]-phenoxyphosphoryl]methoxy]propyl]purin-6-amine
CID 158925371
9-[2-[[2-octadecan-2-yloxyethoxy(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine
CID 90429202
9-[(2R)-2-[[phenoxy-[[(1R)-1-propan-2-yloxyethyl]amino]phosphoryl]methoxy]propyl]purin-6-amine
CID 141475805

Frequently Asked Questions

What is the IUPAC name of [2-[5-[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(4-methylphenoxy)phosphoryl]oxydithian-3-yl]phenyl]methanol?
The IUPAC name of [2-[5-[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(4-methylphenoxy)phosphoryl]oxydithian-3-yl]phenyl]methanol (CID 123810839) is [2-[5-[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(4-methylphenoxy)phosphoryl]oxydithian-3-yl]phenyl]methanol.
What is the SMILES notation for [2-[5-[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(4-methylphenoxy)phosphoryl]oxydithian-3-yl]phenyl]methanol?
The canonical SMILES for [2-[5-[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(4-methylphenoxy)phosphoryl]oxydithian-3-yl]phenyl]methanol is Cc1ccc(OP(=O)(COC(C)Cn2cnc3c(N)ncnc32)OC2CSSC(c3ccccc3CO)C2)cc1.
What is the InChIKey of [2-[5-[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(4-methylphenoxy)phosphoryl]oxydithian-3-yl]phenyl]methanol?
The InChIKey is QBVKGKWWQQXUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N5O5PS2/c1-18-7-9-21(10-8-18)36-38(34,17-35-19(2)12-32-16-31-25-26(28)29-15-30-27(25)32)37-22-11-24(40-39-14-22)23-6-4-3-5-20(23)13-33/h3-10,15-16,19,22,24,33H,11-14,17H2,1-2H3,(H2,28,29,30).
What are the key properties of [2-[5-[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(4-methylphenoxy)phosphoryl]oxydithian-3-yl]phenyl]methanol?
[2-[5-[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(4-methylphenoxy)phosphoryl]oxydithian-3-yl]phenyl]methanol has a molecular weight of 601.69 g/mol, XLogP of 5.76, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(4-methylphenoxy)phosphoryl]oxydithian-3-yl]phenyl]methanol is sourced from PubChem (CID 123810839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).