azanium;[4-[(2-amino-6-chloropurin-9-yl)methyl]-1,3-dioxolan-2-yl]methyl-methyl-oxophosphanium;[4-[(2,6-diaminopurin-9-yl)methyl]-1,3-dioxolan-2-yl]methyl-hydroxyphosphinate

C21H32ClN12O8P2+ — CID 158656578

IUPACazanium;[4-[(2-amino-6-chloropurin-9-yl)methyl]-1,3-dioxolan-2-yl]methyl-methyl-oxophosphanium;[4-[(2,6-diaminopurin-9-yl)methyl]-1,3-dioxolan-2-yl]methyl-hydroxyphosphinate
SMILESC[P+](=O)CC1OCC(Cn2cnc3c(Cl)nc(N)nc32)O1.Nc1nc(N)c2ncn(CC3COC(CP(=O)([O-])O)O3)c2n1.[NH4+]
InChIInChI=1S/C11H14ClN5O3P.C10H15N6O5P.H3N/c1-21(18)4-7-19-3-6(20-7)2-17-5-14-8-9(12)15-11(13)16-10(8)17;11-8-7-9(15-10(12)14-8)16(4-13-7)1-5-2-20-6(21-5)3-22(17,18)19;/h5-7H,2-4H2,1H3,(H2,13,15,16);4-6H,1-3H2,(H2,17,18,19)(H4,11,12,14,15);1H3/q+1;;
InChIKeyZKGXSTBXLQOXKR-UHFFFAOYSA-N
MW677.96 g/mol
LogP-0.09
Rot. Bonds8

About azanium;[4-[(2-amino-6-chloropurin-9-yl)methyl]-1,3-dioxolan-2-yl]methyl-methyl-oxophosphanium;[4-[(2,6-diaminopurin-9-yl)methyl]-1,3-dioxolan-2-yl]methyl-hydroxyphosphinate

azanium;[4-[(2-amino-6-chloropurin-9-yl)methyl]-1,3-dioxolan-2-yl]methyl-methyl-oxophosphanium;[4-[(2,6-diaminopurin-9-yl)methyl]-1,3-dioxolan-2-yl]methyl-hydroxyphosphinate (PubChem CID 158656578) has the molecular formula C21H32ClN12O8P2+ and a molecular weight of 677.96 g/mol. Its IUPAC name is azanium;[4-[(2-amino-6-chloropurin-9-yl)methyl]-1,3-dioxolan-2-yl]methyl-methyl-oxophosphanium;[4-[(2,6-diaminopurin-9-yl)methyl]-1,3-dioxolan-2-yl]methyl-hydroxyphosphinate.

Molecular Properties

Compound Nameazanium;[4-[(2-amino-6-chloropurin-9-yl)methyl]-1,3-dioxolan-2-yl]methyl-methyl-oxophosphanium;[4-[(2,6-diaminopurin-9-yl)methyl]-1,3-dioxolan-2-yl]methyl-hydroxyphosphinate
PubChem CID158656578
Molecular FormulaC21H32ClN12O8P2+
Molecular Weight677.96 g/mol
Exact Mass677.16
IUPAC Nameazanium;[4-[(2-amino-6-chloropurin-9-yl)methyl]-1,3-dioxolan-2-yl]methyl-methyl-oxophosphanium;[4-[(2,6-diaminopurin-9-yl)methyl]-1,3-dioxolan-2-yl]methyl-hydroxyphosphinate
SMILESC[P+](=O)CC1OCC(Cn2cnc3c(Cl)nc(N)nc32)O1.Nc1nc(N)c2ncn(CC3COC(CP(=O)([O-])O)O3)c2n1.[NH4+]
InChIInChI=1S/C11H14ClN5O3P.C10H15N6O5P.H3N/c1-21(18)4-7-19-3-6(20-7)2-17-5-14-8-9(12)15-11(13)16-10(8)17;11-8-7-9(15-10(12)14-8)16(4-13-7)1-5-2-20-6(21-5)3-22(17,18)19;/h5-7H,2-4H2,1H3,(H2,13,15,16);4-6H,1-3H2,(H2,17,18,19)(H4,11,12,14,15);1H3/q+1;;
InChIKeyZKGXSTBXLQOXKR-UHFFFAOYSA-N
XLogP-0.09
TPSA316.11 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.96
LogP ≤ 5-0.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze azanium;[4-[(2-amino-6-chloropurin-9-yl)methyl]-1,3-dioxolan-2-yl]methyl-methyl-oxophosphanium;[4-[(2,6-diaminopurin-9-yl)methyl]-1,3-dioxolan-2-yl]methyl-hydroxyphosphinate with MolForge

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Related Compounds

6-chloro-9-[[(2S,4R)-2-(diethoxyphosphorylmethyl)-1,3-dioxolan-4-yl]methyl]purin-2-amine
CID 18664209
[5-[(2-amino-6-chloropurin-9-yl)methyl]-1,3-oxathiolan-2-yl]-methyl-oxophosphanium;[5-(hydroxymethyl)-1,3-oxathiolan-2-yl]-methyl-oxophosphanium;methane
CID 159939333
6-chloro-9-[2-(2-methyl-1,3-dioxan-5-yl)ethyl]purin-2-amine
CID 11781483
[(2R,5R)-5-[[2-amino-6-(cyclopropylamino)purin-9-yl]methyl]oxolan-2-yl]phosphonic acid
CID 70147461
9-propylpurine-2,6-diamine;dihydrochloride
CID 141031131
6-chloro-9-[[(2R,3S,5S)-5-di(propan-2-yloxy)phosphoryl-3-methoxyoxolan-2-yl]methyl]purin-2-amine;[(2R,3S,5S)-5-di(propan-2-yloxy)phosphoryl-3-methoxyoxolan-2-yl]methanol
CID 161457727
[(1S,2R)-2-[(2,6-diaminopurin-9-yl)methyl]cyclopentyl]methanol
CID 102426371
5-[2-(2-amino-6-chloropurin-9-yl)ethyl]-1,3-dioxan-2-one
CID 10827890
[(E)-4-(2,6-diaminopurin-9-yl)but-1-enyl]phosphonic acid
CID 6474330
azanium;[(2S,4S,5R)-5-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-fluorooxolan-2-yl]-hydroxyphosphinate;6-chloro-9-[[(2R,3S,5S)-5-di(propan-2-yloxy)phosphoryl-3-fluorooxolan-2-yl]methyl]purin-2-amine
CID 161078883
6-chloro-9-pentylpurin-2-amine
CID 139201177
6-chloro-9-[(3-ethyl-2,2-difluorocyclopropyl)methyl]purin-2-amine
CID 174675846

Frequently Asked Questions

What is the IUPAC name of azanium;[4-[(2-amino-6-chloropurin-9-yl)methyl]-1,3-dioxolan-2-yl]methyl-methyl-oxophosphanium;[4-[(2,6-diaminopurin-9-yl)methyl]-1,3-dioxolan-2-yl]methyl-hydroxyphosphinate?
The IUPAC name of azanium;[4-[(2-amino-6-chloropurin-9-yl)methyl]-1,3-dioxolan-2-yl]methyl-methyl-oxophosphanium;[4-[(2,6-diaminopurin-9-yl)methyl]-1,3-dioxolan-2-yl]methyl-hydroxyphosphinate (CID 158656578) is azanium;[4-[(2-amino-6-chloropurin-9-yl)methyl]-1,3-dioxolan-2-yl]methyl-methyl-oxophosphanium;[4-[(2,6-diaminopurin-9-yl)methyl]-1,3-dioxolan-2-yl]methyl-hydroxyphosphinate.
What is the SMILES notation for azanium;[4-[(2-amino-6-chloropurin-9-yl)methyl]-1,3-dioxolan-2-yl]methyl-methyl-oxophosphanium;[4-[(2,6-diaminopurin-9-yl)methyl]-1,3-dioxolan-2-yl]methyl-hydroxyphosphinate?
The canonical SMILES for azanium;[4-[(2-amino-6-chloropurin-9-yl)methyl]-1,3-dioxolan-2-yl]methyl-methyl-oxophosphanium;[4-[(2,6-diaminopurin-9-yl)methyl]-1,3-dioxolan-2-yl]methyl-hydroxyphosphinate is C[P+](=O)CC1OCC(Cn2cnc3c(Cl)nc(N)nc32)O1.Nc1nc(N)c2ncn(CC3COC(CP(=O)([O-])O)O3)c2n1.[NH4+].
What is the InChIKey of azanium;[4-[(2-amino-6-chloropurin-9-yl)methyl]-1,3-dioxolan-2-yl]methyl-methyl-oxophosphanium;[4-[(2,6-diaminopurin-9-yl)methyl]-1,3-dioxolan-2-yl]methyl-hydroxyphosphinate?
The InChIKey is ZKGXSTBXLQOXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN5O3P.C10H15N6O5P.H3N/c1-21(18)4-7-19-3-6(20-7)2-17-5-14-8-9(12)15-11(13)16-10(8)17;11-8-7-9(15-10(12)14-8)16(4-13-7)1-5-2-20-6(21-5)3-22(17,18)19;/h5-7H,2-4H2,1H3,(H2,13,15,16);4-6H,1-3H2,(H2,17,18,19)(H4,11,12,14,15);1H3/q+1;;.
What are the key properties of azanium;[4-[(2-amino-6-chloropurin-9-yl)methyl]-1,3-dioxolan-2-yl]methyl-methyl-oxophosphanium;[4-[(2,6-diaminopurin-9-yl)methyl]-1,3-dioxolan-2-yl]methyl-hydroxyphosphinate?
azanium;[4-[(2-amino-6-chloropurin-9-yl)methyl]-1,3-dioxolan-2-yl]methyl-methyl-oxophosphanium;[4-[(2,6-diaminopurin-9-yl)methyl]-1,3-dioxolan-2-yl]methyl-hydroxyphosphinate has a molecular weight of 677.96 g/mol, XLogP of -0.09, 8 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for azanium;[4-[(2-amino-6-chloropurin-9-yl)methyl]-1,3-dioxolan-2-yl]methyl-methyl-oxophosphanium;[4-[(2,6-diaminopurin-9-yl)methyl]-1,3-dioxolan-2-yl]methyl-hydroxyphosphinate is sourced from PubChem (CID 158656578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).