[(3aR,4R,6R,6aR)-4-(2-amino-6-oxo-1H-purin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-[[hydroxy-[2-(4-nitrophenyl)ethoxy]phosphoryl]methyl]phosphinic acid

C22H28N6O12P2 — CID 135528193

IUPAC[(3aR,4R,6R,6aR)-4-(2-amino-6-oxo-1H-purin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-[[hydroxy-[2-(4-nitrophenyl)ethoxy]phosphoryl]methyl]phosphinic acid
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](COP(=O)(O)CP(=O)(O)OCCc1ccc([N+](=O)[O-])cc1)O[C@H]2n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C22H28N6O12P2/c1-22(2)39-16-14(38-20(17(16)40-22)27-10-24-15-18(27)25-21(23)26-19(15)29)9-37-42(34,35)11-41(32,33)36-8-7-12-3-5-13(6-4-12)28(30)31/h3-6,10,14,16-17,20H,7-9,11H2,1-2H3,(H,32,33)(H,34,35)(H3,23,25,26,29)/t14-,16-,17-,20-/m1/s1
InChIKeyQFDUDNAHTZAWGP-WVSUBDOOSA-N
MW630.44 g/mol
LogP1.63
Rot. Bonds11

About [(3aR,4R,6R,6aR)-4-(2-amino-6-oxo-1H-purin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-[[hydroxy-[2-(4-nitrophenyl)ethoxy]phosphoryl]methyl]phosphinic acid

[(3aR,4R,6R,6aR)-4-(2-amino-6-oxo-1H-purin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-[[hydroxy-[2-(4-nitrophenyl)ethoxy]phosphoryl]methyl]phosphinic acid (PubChem CID 135528193) has the molecular formula C22H28N6O12P2 and a molecular weight of 630.44 g/mol. Its IUPAC name is [(3aR,4R,6R,6aR)-4-(2-amino-6-oxo-1H-purin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-[[hydroxy-[2-(4-nitrophenyl)ethoxy]phosphoryl]methyl]phosphinic acid.

Molecular Properties

Compound Name[(3aR,4R,6R,6aR)-4-(2-amino-6-oxo-1H-purin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-[[hydroxy-[2-(4-nitrophenyl)ethoxy]phosphoryl]methyl]phosphinic acid
PubChem CID135528193
Molecular FormulaC22H28N6O12P2
Molecular Weight630.44 g/mol
Exact Mass630.12
IUPAC Name[(3aR,4R,6R,6aR)-4-(2-amino-6-oxo-1H-purin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-[[hydroxy-[2-(4-nitrophenyl)ethoxy]phosphoryl]methyl]phosphinic acid
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](COP(=O)(O)CP(=O)(O)OCCc1ccc([N+](=O)[O-])cc1)O[C@H]2n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C22H28N6O12P2/c1-22(2)39-16-14(38-20(17(16)40-22)27-10-24-15-18(27)25-21(23)26-19(15)29)9-37-42(34,35)11-41(32,33)36-8-7-12-3-5-13(6-4-12)28(30)31/h3-6,10,14,16-17,20H,7-9,11H2,1-2H3,(H,32,33)(H,34,35)(H3,23,25,26,29)/t14-,16-,17-,20-/m1/s1
InChIKeyQFDUDNAHTZAWGP-WVSUBDOOSA-N
XLogP1.63
TPSA253.48 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.44
LogP ≤ 51.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(3aR,4R,6R,6aR)-4-(2-amino-6-oxo-1H-purin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-[[hydroxy-[2-(4-nitrophenyl)ethoxy]phosphoryl]methyl]phosphinic acid with MolForge

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Related Compounds

9-[(3aR,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-1H-purin-6-one
CID 137199701
9-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-1H-purin-6-one
CID 135867901
[(3aR,4R,6R,6aR)-4-(2-amino-6-oxo-1H-purin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
CID 137248540
[2,2-dimethyl-4-(6-oxo-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate
CID 137108384
[(4R,6R)-6-(2-amino-6-oxo-1H-purin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] phosphono hydrogen phosphate
CID 135915264
[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl-trioxidophosphanium
CID 136842194
[(2S,3S,4R,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 136847914
[(2R,3R,4R,5R)-5-(2-(15N)azanyl-6-oxo-1H-purin-9-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 172897620
[(3aR,4S,6R,6aS)-2,2-dimethyl-4-(6-oxo-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 3,5-dinitrobenzoate
CID 135590419
[(3aR,4R,6R,6aR)-4-(6-amino-2-ethynylpurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate
CID 23656772
potassium [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 172642536
CID 135887834
CID 135887834

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6R,6aR)-4-(2-amino-6-oxo-1H-purin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-[[hydroxy-[2-(4-nitrophenyl)ethoxy]phosphoryl]methyl]phosphinic acid?
The IUPAC name of [(3aR,4R,6R,6aR)-4-(2-amino-6-oxo-1H-purin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-[[hydroxy-[2-(4-nitrophenyl)ethoxy]phosphoryl]methyl]phosphinic acid (CID 135528193) is [(3aR,4R,6R,6aR)-4-(2-amino-6-oxo-1H-purin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-[[hydroxy-[2-(4-nitrophenyl)ethoxy]phosphoryl]methyl]phosphinic acid.
What is the SMILES notation for [(3aR,4R,6R,6aR)-4-(2-amino-6-oxo-1H-purin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-[[hydroxy-[2-(4-nitrophenyl)ethoxy]phosphoryl]methyl]phosphinic acid?
The canonical SMILES for [(3aR,4R,6R,6aR)-4-(2-amino-6-oxo-1H-purin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-[[hydroxy-[2-(4-nitrophenyl)ethoxy]phosphoryl]methyl]phosphinic acid is CC1(C)O[C@@H]2[C@H](O1)[C@@H](COP(=O)(O)CP(=O)(O)OCCc1ccc([N+](=O)[O-])cc1)O[C@H]2n1cnc2c(=O)[nH]c(N)nc21.
What is the InChIKey of [(3aR,4R,6R,6aR)-4-(2-amino-6-oxo-1H-purin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-[[hydroxy-[2-(4-nitrophenyl)ethoxy]phosphoryl]methyl]phosphinic acid?
The InChIKey is QFDUDNAHTZAWGP-WVSUBDOOSA-N. The full InChI is InChI=1S/C22H28N6O12P2/c1-22(2)39-16-14(38-20(17(16)40-22)27-10-24-15-18(27)25-21(23)26-19(15)29)9-37-42(34,35)11-41(32,33)36-8-7-12-3-5-13(6-4-12)28(30)31/h3-6,10,14,16-17,20H,7-9,11H2,1-2H3,(H,32,33)(H,34,35)(H3,23,25,26,29)/t14-,16-,17-,20-/m1/s1.
What are the key properties of [(3aR,4R,6R,6aR)-4-(2-amino-6-oxo-1H-purin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-[[hydroxy-[2-(4-nitrophenyl)ethoxy]phosphoryl]methyl]phosphinic acid?
[(3aR,4R,6R,6aR)-4-(2-amino-6-oxo-1H-purin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-[[hydroxy-[2-(4-nitrophenyl)ethoxy]phosphoryl]methyl]phosphinic acid has a molecular weight of 630.44 g/mol, XLogP of 1.63, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6R,6aR)-4-(2-amino-6-oxo-1H-purin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-[[hydroxy-[2-(4-nitrophenyl)ethoxy]phosphoryl]methyl]phosphinic acid is sourced from PubChem (CID 135528193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).