(2R,3R,4R)-2-(6-aminopurin-9-yl)-3-methyl-5-[[4-(3-morpholin-4-ylsulfonylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolane-3,4-diol

C24H31N6O10PS — CID 163764186

IUPAC(2R,3R,4R)-2-(6-aminopurin-9-yl)-3-methyl-5-[[4-(3-morpholin-4-ylsulfonylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolane-3,4-diol
SMILESC[C@@]1(O)[C@H](O)C(COP2(=O)OCCC(c3cccc(S(=O)(=O)N4CCOCC4)c3)O2)O[C@H]1n1cnc2c(N)ncnc21
InChIInChI=1S/C24H31N6O10PS/c1-24(32)20(31)18(39-23(24)30-14-28-19-21(25)26-13-27-22(19)30)12-38-41(33)37-8-5-17(40-41)15-3-2-4-16(11-15)42(34,35)29-6-9-36-10-7-29/h2-4,11,13-14,17-18,20,23,31-32H,5-10,12H2,1H3,(H2,25,26,27)/t17?,18?,20-,23-,24-,41?/m1/s1
InChIKeyMAUOEQRHLJYQGZ-JWJQWKRZSA-N
MW626.59 g/mol
LogP0.74
Rot. Bonds7

About (2R,3R,4R)-2-(6-aminopurin-9-yl)-3-methyl-5-[[4-(3-morpholin-4-ylsulfonylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolane-3,4-diol

(2R,3R,4R)-2-(6-aminopurin-9-yl)-3-methyl-5-[[4-(3-morpholin-4-ylsulfonylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolane-3,4-diol (PubChem CID 163764186) has the molecular formula C24H31N6O10PS and a molecular weight of 626.59 g/mol. Its IUPAC name is (2R,3R,4R)-2-(6-aminopurin-9-yl)-3-methyl-5-[[4-(3-morpholin-4-ylsulfonylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R)-2-(6-aminopurin-9-yl)-3-methyl-5-[[4-(3-morpholin-4-ylsulfonylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolane-3,4-diol
PubChem CID163764186
Molecular FormulaC24H31N6O10PS
Molecular Weight626.59 g/mol
Exact Mass626.16
IUPAC Name(2R,3R,4R)-2-(6-aminopurin-9-yl)-3-methyl-5-[[4-(3-morpholin-4-ylsulfonylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolane-3,4-diol
SMILESC[C@@]1(O)[C@H](O)C(COP2(=O)OCCC(c3cccc(S(=O)(=O)N4CCOCC4)c3)O2)O[C@H]1n1cnc2c(N)ncnc21
InChIInChI=1S/C24H31N6O10PS/c1-24(32)20(31)18(39-23(24)30-14-28-19-21(25)26-13-27-22(19)30)12-38-41(33)37-8-5-17(40-41)15-3-2-4-16(11-15)42(34,35)29-6-9-36-10-7-29/h2-4,11,13-14,17-18,20,23,31-32H,5-10,12H2,1H3,(H2,25,26,27)/t17?,18?,20-,23-,24-,41?/m1/s1
InChIKeyMAUOEQRHLJYQGZ-JWJQWKRZSA-N
XLogP0.74
TPSA210.68 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.59
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (2R,3R,4R)-2-(6-aminopurin-9-yl)-3-methyl-5-[[4-(3-morpholin-4-ylsulfonylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolane-3,4-diol with MolForge

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Related Compounds

(2R,3R,4S)-2-(6-aminopurin-9-yl)-3-methyl-5-[[(2R,4R)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxy]oxolane-3,4-diol
CID 71013160
9-[3-methyl-5-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4,3-trioxaphosphepan-3-yl]oxymethyl]oxolan-2-yl]purin-6-amine
CID 143412563
(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[(2R,6S)-6-(2,3-difluorophenyl)-4,4-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3-methyloxolane-3,4-diol
CID 71013089
(2R,4S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 59998679
(2R,3R,4R,5R)-5-(hydroxymethyl)-3-methyl-2-(6-morpholin-4-ylpurin-9-yl)oxolane-3,4-diol
CID 5273495
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(3-methylphenyl)-2-sulfanylidene-1,3,2λ5-dioxaphospholan-2-yl]oxymethyl]oxolane-3,4-diol
CID 154983793
propan-2-yl 3-[[(4R)-2-[[(2R,3S,4S,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate
CID 71478490
2-[[(2R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(hydroxymethoxy)-4-methyloxolan-2-yl]methoxy]-4-methyl-2-oxo-1,3,2λ5-oxazaphospholidin-5-one
CID 154009980
(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-trimethylsilyloxolane-3,4-diol
CID 175851034
(3aR,4R,6R,6aR)-4-(2-amino-6-ethoxypurin-9-yl)-6-[[(2R,4S)-4-(3,5-dibromophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-2-one;(3aR,4R,6R,6aR)-4-(2-amino-6-ethoxypurin-9-yl)-6-[[(2S,4R)-4-(3,5-dibromophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-2-one
CID 159792265
(3R,4R,5R)-5-(hydroxymethyl)-2-(6-methoxypurin-9-yl)-3-methyloxolane-3,4-diol
CID 46877246
4-amino-1-[(2R,4R,5R)-5-[[(2S,4R)-4-(3-chloro-4-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one
CID 155182817

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-2-(6-aminopurin-9-yl)-3-methyl-5-[[4-(3-morpholin-4-ylsulfonylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolane-3,4-diol?
The IUPAC name of (2R,3R,4R)-2-(6-aminopurin-9-yl)-3-methyl-5-[[4-(3-morpholin-4-ylsulfonylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolane-3,4-diol (CID 163764186) is (2R,3R,4R)-2-(6-aminopurin-9-yl)-3-methyl-5-[[4-(3-morpholin-4-ylsulfonylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4R)-2-(6-aminopurin-9-yl)-3-methyl-5-[[4-(3-morpholin-4-ylsulfonylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4R)-2-(6-aminopurin-9-yl)-3-methyl-5-[[4-(3-morpholin-4-ylsulfonylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolane-3,4-diol is C[C@@]1(O)[C@H](O)C(COP2(=O)OCCC(c3cccc(S(=O)(=O)N4CCOCC4)c3)O2)O[C@H]1n1cnc2c(N)ncnc21.
What is the InChIKey of (2R,3R,4R)-2-(6-aminopurin-9-yl)-3-methyl-5-[[4-(3-morpholin-4-ylsulfonylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolane-3,4-diol?
The InChIKey is MAUOEQRHLJYQGZ-JWJQWKRZSA-N. The full InChI is InChI=1S/C24H31N6O10PS/c1-24(32)20(31)18(39-23(24)30-14-28-19-21(25)26-13-27-22(19)30)12-38-41(33)37-8-5-17(40-41)15-3-2-4-16(11-15)42(34,35)29-6-9-36-10-7-29/h2-4,11,13-14,17-18,20,23,31-32H,5-10,12H2,1H3,(H2,25,26,27)/t17?,18?,20-,23-,24-,41?/m1/s1.
What are the key properties of (2R,3R,4R)-2-(6-aminopurin-9-yl)-3-methyl-5-[[4-(3-morpholin-4-ylsulfonylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolane-3,4-diol?
(2R,3R,4R)-2-(6-aminopurin-9-yl)-3-methyl-5-[[4-(3-morpholin-4-ylsulfonylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolane-3,4-diol has a molecular weight of 626.59 g/mol, XLogP of 0.74, 7 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-2-(6-aminopurin-9-yl)-3-methyl-5-[[4-(3-morpholin-4-ylsulfonylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolane-3,4-diol is sourced from PubChem (CID 163764186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).