4-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxymethyl]-5-tert-butyl-1,3-dioxol-2-one

C28H36N9O9P — CID 90299917

IUPAC4-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxymethyl]-5-tert-butyl-1,3-dioxol-2-one
SMILESCCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(NCc2ccccc2)OCc2oc(=O)oc2C(C)(C)C)[C@@H](O)[C@@]1(C)N=[N+]=[N-]
InChIInChI=1S/C28H36N9O9P/c1-6-41-23-19-22(33-25(29)34-23)37(15-31-19)24-28(5,35-36-30)20(38)17(44-24)13-42-47(40,32-12-16-10-8-7-9-11-16)43-14-18-21(27(2,3)4)46-26(39)45-18/h7-11,15,17,20,24,38H,6,12-14H2,1-5H3,(H,32,40)(H2,29,33,34)/t17-,20-,24-,28-,47?/m1/s1
InChIKeyJZYQATRVZHILOF-ZHCWTUSGSA-N
MW673.62 g/mol
LogP4.11
Rot. Bonds13

About 4-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxymethyl]-5-tert-butyl-1,3-dioxol-2-one

4-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxymethyl]-5-tert-butyl-1,3-dioxol-2-one (PubChem CID 90299917) has the molecular formula C28H36N9O9P and a molecular weight of 673.62 g/mol. Its IUPAC name is 4-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxymethyl]-5-tert-butyl-1,3-dioxol-2-one.

Molecular Properties

Compound Name4-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxymethyl]-5-tert-butyl-1,3-dioxol-2-one
PubChem CID90299917
Molecular FormulaC28H36N9O9P
Molecular Weight673.62 g/mol
Exact Mass673.24
IUPAC Name4-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxymethyl]-5-tert-butyl-1,3-dioxol-2-one
SMILESCCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(NCc2ccccc2)OCc2oc(=O)oc2C(C)(C)C)[C@@H](O)[C@@]1(C)N=[N+]=[N-]
InChIInChI=1S/C28H36N9O9P/c1-6-41-23-19-22(33-25(29)34-23)37(15-31-19)24-28(5,35-36-30)20(38)17(44-24)13-42-47(40,32-12-16-10-8-7-9-11-16)43-14-18-21(27(2,3)4)46-26(39)45-18/h7-11,15,17,20,24,38H,6,12-14H2,1-5H3,(H,32,40)(H2,29,33,34)/t17-,20-,24-,28-,47?/m1/s1
InChIKeyJZYQATRVZHILOF-ZHCWTUSGSA-N
XLogP4.11
TPSA247.98 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.62
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 4-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxymethyl]-5-tert-butyl-1,3-dioxol-2-one with MolForge

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Related Compounds

(3S)-3-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(1-phenylethoxy)phosphoryl]amino]butan-2-one
CID 161303803
(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-2-[[(cyclopropylamino)-methylphosphoryl]oxymethyl]-4-methyloxolan-3-ol
CID 70914766
ethyl (2S)-2-[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(cyclopropylamino)phosphoryl]oxy-2-phenylacetate
CID 90299923
ethyl 2-[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(cyclobutylamino)phosphoryl]oxy-2-phenylacetate
CID 90299984
[3-[2-[[(3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethylsulfanyl]-2,2-dimethyl-3-oxopropyl] butanoate
CID 90085197
[3-[2-[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethylsulfanyl]-2,2-dimethyl-3-oxopropyl] butanoate
CID 73437933
ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-[(1S)-1-phenylpentoxy]phosphoryl]amino]propanoate
CID 90300302
[3-[2-[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethylsulfanyl]-2,2-dimethyl-3-oxopropyl] (2S)-2-amino-3-methylbutanoate
CID 118966202
methyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]propanoate
CID 70914550
propyl (2S)-2-[[[(2R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 70914761
(3S)-3-[[[(2R,3S,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-[(1S)-1-phenylethoxy]phosphoryl]amino]butan-2-one
CID 118438306
(2R,3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-azido-4-methyl-2-[[(oxan-4-ylamino)-phenoxyphosphoryl]oxymethyl]oxolan-3-ol
CID 70914644

Frequently Asked Questions

What is the IUPAC name of 4-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxymethyl]-5-tert-butyl-1,3-dioxol-2-one?
The IUPAC name of 4-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxymethyl]-5-tert-butyl-1,3-dioxol-2-one (CID 90299917) is 4-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxymethyl]-5-tert-butyl-1,3-dioxol-2-one.
What is the SMILES notation for 4-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxymethyl]-5-tert-butyl-1,3-dioxol-2-one?
The canonical SMILES for 4-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxymethyl]-5-tert-butyl-1,3-dioxol-2-one is CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(NCc2ccccc2)OCc2oc(=O)oc2C(C)(C)C)[C@@H](O)[C@@]1(C)N=[N+]=[N-].
What is the InChIKey of 4-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxymethyl]-5-tert-butyl-1,3-dioxol-2-one?
The InChIKey is JZYQATRVZHILOF-ZHCWTUSGSA-N. The full InChI is InChI=1S/C28H36N9O9P/c1-6-41-23-19-22(33-25(29)34-23)37(15-31-19)24-28(5,35-36-30)20(38)17(44-24)13-42-47(40,32-12-16-10-8-7-9-11-16)43-14-18-21(27(2,3)4)46-26(39)45-18/h7-11,15,17,20,24,38H,6,12-14H2,1-5H3,(H,32,40)(H2,29,33,34)/t17-,20-,24-,28-,47?/m1/s1.
What are the key properties of 4-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxymethyl]-5-tert-butyl-1,3-dioxol-2-one?
4-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxymethyl]-5-tert-butyl-1,3-dioxol-2-one has a molecular weight of 673.62 g/mol, XLogP of 4.11, 13 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxymethyl]-5-tert-butyl-1,3-dioxol-2-one is sourced from PubChem (CID 90299917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).