bis[[(3aR,4R,6R,6aR)-4-[6-(benzylamino)-2-phenylpurin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethoxy]-oxophosphanium

C54H56N10O11P+ — CID 166784096

IUPACbis[[(3aR,4R,6R,6aR)-4-[6-(benzylamino)-2-phenylpurin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethoxy]-oxophosphanium
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](COCO[P+](=O)OCOC[C@H]1O[C@@H](n3cnc4c(NCc5ccccc5)nc(-c5ccccc5)nc43)[C@@H]3OC(C)(C)O[C@@H]31)O[C@H]2n1cnc2c(NCc3ccccc3)nc(-c3ccccc3)nc21
InChIInChI=1S/C54H56N10O11P/c1-53(2)72-41-37(70-51(43(41)74-53)63-29-57-39-47(55-25-33-17-9-5-10-18-33)59-45(61-49(39)63)35-21-13-7-14-22-35)27-66-31-68-76(65)69-32-67-28-38-42-44(75-54(3,4)73-42)52(71-38)64-30-58-40-48(56-26-34-19-11-6-12-20-34)60-46(62-50(40)64)36-23-15-8-16-24-36/h5-24,29-30,37-38,41-44,51-52H,25-28,31-32H2,1-4H3,(H,55,59,61)(H,56,60,62)/q+1/t37-,38-,41-,42-,43-,44-,51-,52-/m1/s1
InChIKeyCVMMOFWIZSKWQN-QTBDLTJCSA-N
MW1052.07 g/mol
LogP8.70
Rot. Bonds20

About bis[[(3aR,4R,6R,6aR)-4-[6-(benzylamino)-2-phenylpurin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethoxy]-oxophosphanium

bis[[(3aR,4R,6R,6aR)-4-[6-(benzylamino)-2-phenylpurin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethoxy]-oxophosphanium (PubChem CID 166784096) has the molecular formula C54H56N10O11P+ and a molecular weight of 1052.07 g/mol. Its IUPAC name is bis[[(3aR,4R,6R,6aR)-4-[6-(benzylamino)-2-phenylpurin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethoxy]-oxophosphanium.

Molecular Properties

Compound Namebis[[(3aR,4R,6R,6aR)-4-[6-(benzylamino)-2-phenylpurin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethoxy]-oxophosphanium
PubChem CID166784096
Molecular FormulaC54H56N10O11P+
Molecular Weight1052.07 g/mol
Exact Mass1051.39
IUPAC Namebis[[(3aR,4R,6R,6aR)-4-[6-(benzylamino)-2-phenylpurin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethoxy]-oxophosphanium
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](COCO[P+](=O)OCOC[C@H]1O[C@@H](n3cnc4c(NCc5ccccc5)nc(-c5ccccc5)nc43)[C@@H]3OC(C)(C)O[C@@H]31)O[C@H]2n1cnc2c(NCc3ccccc3)nc(-c3ccccc3)nc21
InChIInChI=1S/C54H56N10O11P/c1-53(2)72-41-37(70-51(43(41)74-53)63-29-57-39-47(55-25-33-17-9-5-10-18-33)59-45(61-49(39)63)35-21-13-7-14-22-35)27-66-31-68-76(65)69-32-67-28-38-42-44(75-54(3,4)73-42)52(71-38)64-30-58-40-48(56-26-34-19-11-6-12-20-34)60-46(62-50(40)64)36-23-15-8-16-24-36/h5-24,29-30,37-38,41-44,51-52H,25-28,31-32H2,1-4H3,(H,55,59,61)(H,56,60,62)/q+1/t37-,38-,41-,42-,43-,44-,51-,52-/m1/s1
InChIKeyCVMMOFWIZSKWQN-QTBDLTJCSA-N
XLogP8.70
TPSA220.63 Ų
H-Bond Donors2
H-Bond Acceptors21
Rotatable Bonds20
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001052.07
LogP ≤ 58.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze bis[[(3aR,4R,6R,6aR)-4-[6-(benzylamino)-2-phenylpurin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethoxy]-oxophosphanium with MolForge

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Related Compounds

9-[(3aR,4R,6S,6aS)-6-(bromomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-benzylpurin-6-amine
CID 155906148
2-[(3aS,4R,6R)-4-[6-(benzylamino)-2-chloropurin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethylphosphonic acid
CID 158250380
(2S,3S,4R,5R)-5-[6-(benzylamino)-2-(4-phenylphenyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 167153024
[(4R,6R,6aS)-4-[6-(benzylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;(2R,4R,5R)-2-[6-(benzylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;2,2-dimethoxypropane
CID 165027119
9-[(4R,6R,6aS)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(4-methoxyphenyl)methyl]purin-6-amine
CID 71037287
9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloropurine
CID 25260175
(2S,3S,4R,5R)-5-[6-(benzylamino)-2-(3-phenylphenyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 167153248
(2R)-5-[6-(benzylamino)-2-(3-methylphenyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 175465294
2-[(2S,3S,4R,5R)-5-[6-(benzylamino)-2-[3-(methylamino)phenyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide
CID 170693027
[(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
(2R)-5-[6-(benzylamino)-2-(3-hydroxyphenyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 175465226
[4-[[[9-[(3aS,4R,6R)-2,2-dimethyl-6-[[(3S)-2-methyl-4-oxopentan-3-yl]carbamoyloxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]amino]methyl]phenyl] benzoate
CID 160633762

Frequently Asked Questions

What is the IUPAC name of bis[[(3aR,4R,6R,6aR)-4-[6-(benzylamino)-2-phenylpurin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethoxy]-oxophosphanium?
The IUPAC name of bis[[(3aR,4R,6R,6aR)-4-[6-(benzylamino)-2-phenylpurin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethoxy]-oxophosphanium (CID 166784096) is bis[[(3aR,4R,6R,6aR)-4-[6-(benzylamino)-2-phenylpurin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethoxy]-oxophosphanium.
What is the SMILES notation for bis[[(3aR,4R,6R,6aR)-4-[6-(benzylamino)-2-phenylpurin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethoxy]-oxophosphanium?
The canonical SMILES for bis[[(3aR,4R,6R,6aR)-4-[6-(benzylamino)-2-phenylpurin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethoxy]-oxophosphanium is CC1(C)O[C@@H]2[C@H](O1)[C@@H](COCO[P+](=O)OCOC[C@H]1O[C@@H](n3cnc4c(NCc5ccccc5)nc(-c5ccccc5)nc43)[C@@H]3OC(C)(C)O[C@@H]31)O[C@H]2n1cnc2c(NCc3ccccc3)nc(-c3ccccc3)nc21.
What is the InChIKey of bis[[(3aR,4R,6R,6aR)-4-[6-(benzylamino)-2-phenylpurin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethoxy]-oxophosphanium?
The InChIKey is CVMMOFWIZSKWQN-QTBDLTJCSA-N. The full InChI is InChI=1S/C54H56N10O11P/c1-53(2)72-41-37(70-51(43(41)74-53)63-29-57-39-47(55-25-33-17-9-5-10-18-33)59-45(61-49(39)63)35-21-13-7-14-22-35)27-66-31-68-76(65)69-32-67-28-38-42-44(75-54(3,4)73-42)52(71-38)64-30-58-40-48(56-26-34-19-11-6-12-20-34)60-46(62-50(40)64)36-23-15-8-16-24-36/h5-24,29-30,37-38,41-44,51-52H,25-28,31-32H2,1-4H3,(H,55,59,61)(H,56,60,62)/q+1/t37-,38-,41-,42-,43-,44-,51-,52-/m1/s1.
What are the key properties of bis[[(3aR,4R,6R,6aR)-4-[6-(benzylamino)-2-phenylpurin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethoxy]-oxophosphanium?
bis[[(3aR,4R,6R,6aR)-4-[6-(benzylamino)-2-phenylpurin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethoxy]-oxophosphanium has a molecular weight of 1052.07 g/mol, XLogP of 8.70, 20 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[(3aR,4R,6R,6aR)-4-[6-(benzylamino)-2-phenylpurin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethoxy]-oxophosphanium is sourced from PubChem (CID 166784096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).