calcium bis(9-[(4aR,6R,7R,7aR)-7-butoxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-N-butylpurin-6-amine)

C36H54CaN10O12P2 — CID 71307514

IUPACcalcium bis(9-[(4aR,6R,7R,7aR)-7-butoxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-N-butylpurin-6-amine)
SMILESCCCCNc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)([O-])O[C@H]2[C@H]1OCCCC.CCCCNc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)([O-])O[C@H]2[C@H]1OCCCC.[Ca+2]
InChIInChI=1S/2C18H28N5O6P.Ca/c2*1-3-5-7-19-16-13-17(21-10-20-16)23(11-22-13)18-15(26-8-6-4-2)14-12(28-18)9-27-30(24,25)29-14;/h2*10-12,14-15,18H,3-9H2,1-2H3,(H,24,25)(H,19,20,21);/q;;+2/p-2/t2*12-,14-,15-,18-;/m11./s1
InChIKeyJCVFMOFYPMQNAU-UXYIIXGMSA-L
MW920.91 g/mol
LogP3.63
Rot. Bonds18

About calcium bis(9-[(4aR,6R,7R,7aR)-7-butoxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-N-butylpurin-6-amine)

calcium bis(9-[(4aR,6R,7R,7aR)-7-butoxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-N-butylpurin-6-amine) (PubChem CID 71307514) has the molecular formula C36H54CaN10O12P2 and a molecular weight of 920.91 g/mol. Its IUPAC name is calcium bis(9-[(4aR,6R,7R,7aR)-7-butoxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-N-butylpurin-6-amine).

Molecular Properties

Compound Namecalcium bis(9-[(4aR,6R,7R,7aR)-7-butoxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-N-butylpurin-6-amine)
PubChem CID71307514
Molecular FormulaC36H54CaN10O12P2
Molecular Weight920.91 g/mol
Exact Mass920.30
IUPAC Namecalcium bis(9-[(4aR,6R,7R,7aR)-7-butoxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-N-butylpurin-6-amine)
SMILESCCCCNc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)([O-])O[C@H]2[C@H]1OCCCC.CCCCNc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)([O-])O[C@H]2[C@H]1OCCCC.[Ca+2]
InChIInChI=1S/2C18H28N5O6P.Ca/c2*1-3-5-7-19-16-13-17(21-10-20-16)23(11-22-13)18-15(26-8-6-4-2)14-12(28-18)9-27-30(24,25)29-14;/h2*10-12,14-15,18H,3-9H2,1-2H3,(H,24,25)(H,19,20,21);/q;;+2/p-2/t2*12-,14-,15-,18-;/m11./s1
InChIKeyJCVFMOFYPMQNAU-UXYIIXGMSA-L
XLogP3.63
TPSA265.36 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds18
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500920.91
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze calcium bis(9-[(4aR,6R,7R,7aR)-7-butoxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-N-butylpurin-6-amine) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-dimethoxy-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-amine
CID 102110783
CID 123133966
CID 123133966
sodium N-[9-(7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)purin-6-yl]benzamide
CID 73325023
2-amino-9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-18-ethoxy-3-hydroxy-9-methoxy-12-oxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
CID 159288067
9-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-amine
CID 162453915
9-cyclopentyl-N-pentylpurin-6-amine
CID 142647479
9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-3,12-dihydroxy-9,18-dimethoxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-amine
CID 102110784
9-[(2R,5R)-5-ethyl-4-methyloxolan-2-yl]-N-heptylpurin-6-amine
CID 58855570
sodium N-[9-(7-butanoyloxy-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)purin-6-yl]butanimidate
CID 170843905
2-amino-4-[[5-[6-(butylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid
CID 59738112
[(6R)-4-[6-(4-aminobutylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 163889895
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-(hexylamino)purin-9-yl]oxolan-2-yl]methyl benzoate
CID 10908507

Frequently Asked Questions

What is the IUPAC name of calcium bis(9-[(4aR,6R,7R,7aR)-7-butoxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-N-butylpurin-6-amine)?
The IUPAC name of calcium bis(9-[(4aR,6R,7R,7aR)-7-butoxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-N-butylpurin-6-amine) (CID 71307514) is calcium bis(9-[(4aR,6R,7R,7aR)-7-butoxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-N-butylpurin-6-amine).
What is the SMILES notation for calcium bis(9-[(4aR,6R,7R,7aR)-7-butoxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-N-butylpurin-6-amine)?
The canonical SMILES for calcium bis(9-[(4aR,6R,7R,7aR)-7-butoxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-N-butylpurin-6-amine) is CCCCNc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)([O-])O[C@H]2[C@H]1OCCCC.CCCCNc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)([O-])O[C@H]2[C@H]1OCCCC.[Ca+2].
What is the InChIKey of calcium bis(9-[(4aR,6R,7R,7aR)-7-butoxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-N-butylpurin-6-amine)?
The InChIKey is JCVFMOFYPMQNAU-UXYIIXGMSA-L. The full InChI is InChI=1S/2C18H28N5O6P.Ca/c2*1-3-5-7-19-16-13-17(21-10-20-16)23(11-22-13)18-15(26-8-6-4-2)14-12(28-18)9-27-30(24,25)29-14;/h2*10-12,14-15,18H,3-9H2,1-2H3,(H,24,25)(H,19,20,21);/q;;+2/p-2/t2*12-,14-,15-,18-;/m11./s1.
What are the key properties of calcium bis(9-[(4aR,6R,7R,7aR)-7-butoxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-N-butylpurin-6-amine)?
calcium bis(9-[(4aR,6R,7R,7aR)-7-butoxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-N-butylpurin-6-amine) has a molecular weight of 920.91 g/mol, XLogP of 3.63, 18 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(9-[(4aR,6R,7R,7aR)-7-butoxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-N-butylpurin-6-amine) is sourced from PubChem (CID 71307514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).