10-[4-[[6-amino-2-(3-hydroxypropoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-sulfanylidenedecanoic acid

C30H42N6O7S — CID 157248428

IUPAC10-[4-[[6-amino-2-(3-hydroxypropoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-sulfanylidenedecanoic acid
SMILESCC(C)(C)OC(=O)NC(CCCCCC(=S)CCc1ccc(Cn2c(=O)[nH]c3c(N)nc(OCCCO)nc32)cc1)C(=O)O
InChIInChI=1S/C30H42N6O7S/c1-30(2,3)43-29(41)32-22(26(38)39)9-6-4-5-8-21(44)15-14-19-10-12-20(13-11-19)18-36-25-23(33-28(36)40)24(31)34-27(35-25)42-17-7-16-37/h10-13,22,37H,4-9,14-18H2,1-3H3,(H,32,41)(H,33,40)(H,38,39)(H2,31,34,35)
InChIKeyZMZRTIQEUWSVOM-UHFFFAOYSA-N
MW630.77 g/mol
LogP3.74
Rot. Bonds17

About 10-[4-[[6-amino-2-(3-hydroxypropoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-sulfanylidenedecanoic acid

10-[4-[[6-amino-2-(3-hydroxypropoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-sulfanylidenedecanoic acid (PubChem CID 157248428) has the molecular formula C30H42N6O7S and a molecular weight of 630.77 g/mol. Its IUPAC name is 10-[4-[[6-amino-2-(3-hydroxypropoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-sulfanylidenedecanoic acid.

Molecular Properties

Compound Name10-[4-[[6-amino-2-(3-hydroxypropoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-sulfanylidenedecanoic acid
PubChem CID157248428
Molecular FormulaC30H42N6O7S
Molecular Weight630.77 g/mol
Exact Mass630.28
IUPAC Name10-[4-[[6-amino-2-(3-hydroxypropoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-sulfanylidenedecanoic acid
SMILESCC(C)(C)OC(=O)NC(CCCCCC(=S)CCc1ccc(Cn2c(=O)[nH]c3c(N)nc(OCCCO)nc32)cc1)C(=O)O
InChIInChI=1S/C30H42N6O7S/c1-30(2,3)43-29(41)32-22(26(38)39)9-6-4-5-8-21(44)15-14-19-10-12-20(13-11-19)18-36-25-23(33-28(36)40)24(31)34-27(35-25)42-17-7-16-37/h10-13,22,37H,4-9,14-18H2,1-3H3,(H,32,41)(H,33,40)(H,38,39)(H2,31,34,35)
InChIKeyZMZRTIQEUWSVOM-UHFFFAOYSA-N
XLogP3.74
TPSA194.68 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.77
LogP ≤ 53.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 10-[4-[[6-amino-2-(3-hydroxypropoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-sulfanylidenedecanoic acid with MolForge

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Related Compounds

2-[[6-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-4-oxohexanoyl]amino]oct-7-ynoic acid
CID 158112993
tert-butyl N-[6-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methylamino]hexyl]carbamate
CID 162737125
methyl 2-[3-[[6-amino-2-(3-hydroxypropoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetate
CID 11531154
tert-butyl N-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]-N-ethylcarbamate
CID 175438234
N-[(2S)-1-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethylamino]-6-[(2-aminooxyacetyl)amino]-1-oxohexan-2-yl]octanamide
CID 162737133
6-amino-9-benzyl-2-(2-methylsulfanylethoxy)-7H-purin-8-one
CID 18332805
(2,5-dioxopyrrolidin-1-yl) 6-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-4-oxohexanoate
CID 157050086
tert-butyl (4S)-5-[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]anilino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 90352970
4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-N-[2-(2-aminoethoxy)ethyl]benzamide
CID 163263432
2-[(2R)-3-[[(2S)-1-[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]anilino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylethyl hexadecanoate
CID 90146221
6-amino-9-[[4-(chloromethyl)phenyl]methyl]-2-ethoxy-7H-purin-8-one;hydrochloride
CID 66921112
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 2761801

Frequently Asked Questions

What is the IUPAC name of 10-[4-[[6-amino-2-(3-hydroxypropoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-sulfanylidenedecanoic acid?
The IUPAC name of 10-[4-[[6-amino-2-(3-hydroxypropoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-sulfanylidenedecanoic acid (CID 157248428) is 10-[4-[[6-amino-2-(3-hydroxypropoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-sulfanylidenedecanoic acid.
What is the SMILES notation for 10-[4-[[6-amino-2-(3-hydroxypropoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-sulfanylidenedecanoic acid?
The canonical SMILES for 10-[4-[[6-amino-2-(3-hydroxypropoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-sulfanylidenedecanoic acid is CC(C)(C)OC(=O)NC(CCCCCC(=S)CCc1ccc(Cn2c(=O)[nH]c3c(N)nc(OCCCO)nc32)cc1)C(=O)O.
What is the InChIKey of 10-[4-[[6-amino-2-(3-hydroxypropoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-sulfanylidenedecanoic acid?
The InChIKey is ZMZRTIQEUWSVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N6O7S/c1-30(2,3)43-29(41)32-22(26(38)39)9-6-4-5-8-21(44)15-14-19-10-12-20(13-11-19)18-36-25-23(33-28(36)40)24(31)34-27(35-25)42-17-7-16-37/h10-13,22,37H,4-9,14-18H2,1-3H3,(H,32,41)(H,33,40)(H,38,39)(H2,31,34,35).
What are the key properties of 10-[4-[[6-amino-2-(3-hydroxypropoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-sulfanylidenedecanoic acid?
10-[4-[[6-amino-2-(3-hydroxypropoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-sulfanylidenedecanoic acid has a molecular weight of 630.77 g/mol, XLogP of 3.74, 17 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-[[6-amino-2-(3-hydroxypropoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-sulfanylidenedecanoic acid is sourced from PubChem (CID 157248428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).