[[(1S,5R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]-1-bicyclo[3.1.0]hexanyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C13H20N5O12P3 — CID 73348763

IUPAC[[(1S,5R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]-1-bicyclo[3.1.0]hexanyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCNc1ncnc2c1ncn2C1C(O)C(O)[C@@]2(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C[C@@H]12
InChIInChI=1S/C13H20N5O12P3/c1-14-11-7-12(16-4-15-11)18(5-17-7)8-6-2-13(6,10(20)9(8)19)3-28-32(24,25)30-33(26,27)29-31(21,22)23/h4-6,8-10,19-20H,2-3H2,1H3,(H,24,25)(H,26,27)(H,14,15,16)(H2,21,22,23)/t6-,8?,9?,10?,13+/m0/s1
InChIKeyLOFJLBDIJJLJFZ-BTJSNGRKSA-N
MW531.25 g/mol
LogP-0.51
Rot. Bonds9

About [[(1S,5R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]-1-bicyclo[3.1.0]hexanyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(1S,5R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]-1-bicyclo[3.1.0]hexanyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 73348763) has the molecular formula C13H20N5O12P3 and a molecular weight of 531.25 g/mol. Its IUPAC name is [[(1S,5R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]-1-bicyclo[3.1.0]hexanyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(1S,5R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]-1-bicyclo[3.1.0]hexanyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID73348763
Molecular FormulaC13H20N5O12P3
Molecular Weight531.25 g/mol
Exact Mass531.03
IUPAC Name[[(1S,5R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]-1-bicyclo[3.1.0]hexanyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCNc1ncnc2c1ncn2C1C(O)C(O)[C@@]2(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C[C@@H]12
InChIInChI=1S/C13H20N5O12P3/c1-14-11-7-12(16-4-15-11)18(5-17-7)8-6-2-13(6,10(20)9(8)19)3-28-32(24,25)30-33(26,27)29-31(21,22)23/h4-6,8-10,19-20H,2-3H2,1H3,(H,24,25)(H,26,27)(H,14,15,16)(H2,21,22,23)/t6-,8?,9?,10?,13+/m0/s1
InChIKeyLOFJLBDIJJLJFZ-BTJSNGRKSA-N
XLogP-0.51
TPSA255.91 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500531.25
LogP ≤ 5-0.51
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

[[(1R,2R,3S,4R,5S)-2,3-dihydroxy-4-[7-(methylamino)imidazo[4,5-b]pyridin-3-yl]-1-bicyclo[3.1.0]hexanyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[(1R,2R,3S,4R,5S)-2,3-dihydroxy-4-[7-(methylamino)imidazo[4,5-b]pyridin-3-yl]-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate;[(1R,2R,3S,4R,5S)-2,3-dihydroxy-4-[7-(methylamino)imidazo[4,5-b]pyridin-3-yl]-1-bicyclo[3.1.0]hexanyl]methyl phosphono hydrogen phosphate;[[(1R,2R,3S,4R,5S)-2,3-dihydroxy-4-[2-methyl-6-(methylamino)purin-9-yl]-1-bicyclo[3.1.0]hexanyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[(1R,2R,3S,4R,5S)-2,3-dihydroxy-4-[2-methyl-6-(methylamino)purin-9-yl]-1-bicyclo[3.1.0]hexanyl]methyl phosphono hydrogen phosphate;(1R,2R,3S,4R,5S)-1-(hydroxymethyl)-4-[7-(methylamino)imidazo[4,5-b]pyridin-3-yl]bicyclo[3.1.0]hexane-2,3-diol
CID 160717891
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 23279502
[[(2R,3S,4R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 46875286
bis([(1R,2R,3S,4R,5S)-4-(6-amino-2-methylpurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methyl phosphono hydrogen phosphate);bis((1R,2R,3S,4R,5S)-4-(6-amino-2-methylpurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol);methane
CID 167690734
[hydroxy-[[4-hydroxy-3-methyl-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
CID 123772992
[(2S,4S,5S)-4-[6-(methylamino)purin-9-yl]-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate
CID 58758365
[(1S,2R,3S,4R,5R)-2,3-dihydroxy-4-(6-oxo-1H-purin-9-yl)-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate
CID 135598563
[4-hydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 78302111
(1R,2R,3S,4R,5S)-4-[6-[di(cyclobutyl)methylamino]purin-9-yl]-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol
CID 155512086
[(2R,4S,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-methylphosphinic acid
CID 169016791
N,N-diethylethanamine;[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 57325913
[[(2R,3R,5R)-3,4-dihydroxy-5-[6-[6-(methylamino)hexylamino]purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 154589639

Frequently Asked Questions

What is the IUPAC name of [[(1S,5R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]-1-bicyclo[3.1.0]hexanyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(1S,5R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]-1-bicyclo[3.1.0]hexanyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 73348763) is [[(1S,5R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]-1-bicyclo[3.1.0]hexanyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(1S,5R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]-1-bicyclo[3.1.0]hexanyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(1S,5R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]-1-bicyclo[3.1.0]hexanyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is CNc1ncnc2c1ncn2C1C(O)C(O)[C@@]2(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C[C@@H]12.
What is the InChIKey of [[(1S,5R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]-1-bicyclo[3.1.0]hexanyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is LOFJLBDIJJLJFZ-BTJSNGRKSA-N. The full InChI is InChI=1S/C13H20N5O12P3/c1-14-11-7-12(16-4-15-11)18(5-17-7)8-6-2-13(6,10(20)9(8)19)3-28-32(24,25)30-33(26,27)29-31(21,22)23/h4-6,8-10,19-20H,2-3H2,1H3,(H,24,25)(H,26,27)(H,14,15,16)(H2,21,22,23)/t6-,8?,9?,10?,13+/m0/s1.
What are the key properties of [[(1S,5R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]-1-bicyclo[3.1.0]hexanyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(1S,5R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]-1-bicyclo[3.1.0]hexanyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 531.25 g/mol, XLogP of -0.51, 9 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1S,5R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]-1-bicyclo[3.1.0]hexanyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 73348763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).