[(4S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium

C18H22N6O4P+ — CID 138492411

IUPAC[(4S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium
SMILESCNc1nc(N)nc2c1ncn2[C@@H]1OC(CO[P+](=O)Oc2ccccc2)C[C@@H]1C
InChIInChI=1S/C18H22N6O4P/c1-11-8-13(9-26-29(25)28-12-6-4-3-5-7-12)27-17(11)24-10-21-14-15(20-2)22-18(19)23-16(14)24/h3-7,10-11,13,17H,8-9H2,1-2H3,(H3,19,20,22,23)/q+1/t11-,13?,17+/m0/s1
InChIKeyOSFBKGOUFCXVKC-PGECJRHESA-N
MW417.39 g/mol
LogP3.13
Rot. Bonds7

About [(4S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium

[(4S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium (PubChem CID 138492411) has the molecular formula C18H22N6O4P+ and a molecular weight of 417.39 g/mol. Its IUPAC name is [(4S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium.

Molecular Properties

Compound Name[(4S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium
PubChem CID138492411
Molecular FormulaC18H22N6O4P+
Molecular Weight417.39 g/mol
Exact Mass417.14
IUPAC Name[(4S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium
SMILESCNc1nc(N)nc2c1ncn2[C@@H]1OC(CO[P+](=O)Oc2ccccc2)C[C@@H]1C
InChIInChI=1S/C18H22N6O4P/c1-11-8-13(9-26-29(25)28-12-6-4-3-5-7-12)27-17(11)24-10-21-14-15(20-2)22-18(19)23-16(14)24/h3-7,10-11,13,17H,8-9H2,1-2H3,(H3,19,20,22,23)/q+1/t11-,13?,17+/m0/s1
InChIKeyOSFBKGOUFCXVKC-PGECJRHESA-N
XLogP3.13
TPSA126.41 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(4S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium with MolForge

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Related Compounds

9-[(2R,3S,5R)-5-ethyl-3-methyloxolan-2-yl]-6-N-methylpurine-2,6-diamine
CID 145444543
[5-[2-amino-6-(methylamino)purin-9-yl]-4-methyloxolan-2-yl]methyl propanoate
CID 167258822
[(2S,4S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-methyloxolan-2-yl]methanol;ethane
CID 145444491
[5-[2-amino-6-(methylamino)purin-9-yl]-4-methyloxolan-2-yl]methyl 3-methylbutanoate
CID 166530844
[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium
CID 137482486
[5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-methyloxolan-2-yl]methoxy-[(1-methoxy-1-oxopropan-2-yl)amino]-oxophosphanium
CID 163634571
propan-2-yl 2-[2-[[5-[2-amino-6-(methylamino)purin-9-yl]-4-methyloxolan-2-yl]methoxy]hydrazinyl]acetate
CID 170602311
[(2R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-methyloxolan-2-yl]methyl benzoate
CID 173469042
[5-[2-amino-6-(methylamino)purin-9-yl]-4-methyloxolan-2-yl]methanol;oxan-2-ol
CID 156898267
[5-[2-amino-6-(azetidin-1-yl)purin-9-yl]-4-methyloxolan-2-yl]methyl phenyl hydrogen phosphate
CID 143911841
methyl (2R)-2-[[[(2S,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-ethynyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
CID 166711698
(2R)-2-[[[(2S,4S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-(2,2-dimethylpropoxy)-2-methylpropanal
CID 163493376

Frequently Asked Questions

What is the IUPAC name of [(4S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium?
The IUPAC name of [(4S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium (CID 138492411) is [(4S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium.
What is the SMILES notation for [(4S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium?
The canonical SMILES for [(4S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium is CNc1nc(N)nc2c1ncn2[C@@H]1OC(CO[P+](=O)Oc2ccccc2)C[C@@H]1C.
What is the InChIKey of [(4S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium?
The InChIKey is OSFBKGOUFCXVKC-PGECJRHESA-N. The full InChI is InChI=1S/C18H22N6O4P/c1-11-8-13(9-26-29(25)28-12-6-4-3-5-7-12)27-17(11)24-10-21-14-15(20-2)22-18(19)23-16(14)24/h3-7,10-11,13,17H,8-9H2,1-2H3,(H3,19,20,22,23)/q+1/t11-,13?,17+/m0/s1.
What are the key properties of [(4S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium?
[(4S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium has a molecular weight of 417.39 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium is sourced from PubChem (CID 138492411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).