2,2-dimethylpropyl 2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[2-(2,2-dimethylpropoxy)-2-oxoethyl]amino]phosphoryl]amino]acetate

C26H44N7O10P — CID 56926616

IUPAC2,2-dimethylpropyl 2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[2-(2,2-dimethylpropoxy)-2-oxoethyl]amino]phosphoryl]amino]acetate
SMILESCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(NCC(=O)OCC(C)(C)C)NCC(=O)OCC(C)(C)C)[C@@H](O)[C@@]1(C)O
InChIInChI=1S/C26H44N7O10P/c1-24(2,3)12-40-16(34)9-29-44(38,30-10-17(35)41-13-25(4,5)6)42-11-15-19(36)26(7,37)22(43-15)33-14-28-18-20(33)31-23(27)32-21(18)39-8/h14-15,19,22,36-37H,9-13H2,1-8H3,(H2,27,31,32)(H2,29,30,38)/t15-,19-,22-,26-/m1/s1
InChIKeyVNNWEVSPWPTMIR-LEUJHBLLSA-N
MW645.65 g/mol
LogP0.91
Rot. Bonds13

About 2,2-dimethylpropyl 2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[2-(2,2-dimethylpropoxy)-2-oxoethyl]amino]phosphoryl]amino]acetate

2,2-dimethylpropyl 2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[2-(2,2-dimethylpropoxy)-2-oxoethyl]amino]phosphoryl]amino]acetate (PubChem CID 56926616) has the molecular formula C26H44N7O10P and a molecular weight of 645.65 g/mol. Its IUPAC name is 2,2-dimethylpropyl 2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[2-(2,2-dimethylpropoxy)-2-oxoethyl]amino]phosphoryl]amino]acetate.

Molecular Properties

Compound Name2,2-dimethylpropyl 2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[2-(2,2-dimethylpropoxy)-2-oxoethyl]amino]phosphoryl]amino]acetate
PubChem CID56926616
Molecular FormulaC26H44N7O10P
Molecular Weight645.65 g/mol
Exact Mass645.29
IUPAC Name2,2-dimethylpropyl 2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[2-(2,2-dimethylpropoxy)-2-oxoethyl]amino]phosphoryl]amino]acetate
SMILESCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(NCC(=O)OCC(C)(C)C)NCC(=O)OCC(C)(C)C)[C@@H](O)[C@@]1(C)O
InChIInChI=1S/C26H44N7O10P/c1-24(2,3)12-40-16(34)9-29-44(38,30-10-17(35)41-13-25(4,5)6)42-11-15-19(36)26(7,37)22(43-15)33-14-28-18-20(33)31-23(27)32-21(18)39-8/h14-15,19,22,36-37H,9-13H2,1-8H3,(H2,27,31,32)(H2,29,30,38)/t15-,19-,22-,26-/m1/s1
InChIKeyVNNWEVSPWPTMIR-LEUJHBLLSA-N
XLogP0.91
TPSA231.50 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.65
LogP ≤ 50.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 2,2-dimethylpropyl 2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[2-(2,2-dimethylpropoxy)-2-oxoethyl]amino]phosphoryl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[2-(2,2-dimethylpropoxy)-2-oxoethyl]amino]phosphoryl]amino]acetate?
The IUPAC name of 2,2-dimethylpropyl 2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[2-(2,2-dimethylpropoxy)-2-oxoethyl]amino]phosphoryl]amino]acetate (CID 56926616) is 2,2-dimethylpropyl 2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[2-(2,2-dimethylpropoxy)-2-oxoethyl]amino]phosphoryl]amino]acetate.
What is the SMILES notation for 2,2-dimethylpropyl 2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[2-(2,2-dimethylpropoxy)-2-oxoethyl]amino]phosphoryl]amino]acetate?
The canonical SMILES for 2,2-dimethylpropyl 2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[2-(2,2-dimethylpropoxy)-2-oxoethyl]amino]phosphoryl]amino]acetate is COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(NCC(=O)OCC(C)(C)C)NCC(=O)OCC(C)(C)C)[C@@H](O)[C@@]1(C)O.
What is the InChIKey of 2,2-dimethylpropyl 2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[2-(2,2-dimethylpropoxy)-2-oxoethyl]amino]phosphoryl]amino]acetate?
The InChIKey is VNNWEVSPWPTMIR-LEUJHBLLSA-N. The full InChI is InChI=1S/C26H44N7O10P/c1-24(2,3)12-40-16(34)9-29-44(38,30-10-17(35)41-13-25(4,5)6)42-11-15-19(36)26(7,37)22(43-15)33-14-28-18-20(33)31-23(27)32-21(18)39-8/h14-15,19,22,36-37H,9-13H2,1-8H3,(H2,27,31,32)(H2,29,30,38)/t15-,19-,22-,26-/m1/s1.
What are the key properties of 2,2-dimethylpropyl 2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[2-(2,2-dimethylpropoxy)-2-oxoethyl]amino]phosphoryl]amino]acetate?
2,2-dimethylpropyl 2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[2-(2,2-dimethylpropoxy)-2-oxoethyl]amino]phosphoryl]amino]acetate has a molecular weight of 645.65 g/mol, XLogP of 0.91, 13 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl 2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[2-(2,2-dimethylpropoxy)-2-oxoethyl]amino]phosphoryl]amino]acetate is sourced from PubChem (CID 56926616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).