disodium;(2R)-2-(6-aminopurin-9-yl)-3-(phosphonatomethoxy)propan-1-ol

C9H12N5Na2O5P — CID 164620739

IUPACdisodium;(2R)-2-(6-aminopurin-9-yl)-3-(phosphonatomethoxy)propan-1-ol
SMILESNc1ncnc2c1ncn2[C@H](CO)COCP(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C9H14N5O5P.2Na/c10-8-7-9(12-3-11-8)14(4-13-7)6(1-15)2-19-5-20(16,17)18;;/h3-4,6,15H,1-2,5H2,(H2,10,11,12)(H2,16,17,18);;/q;2*+1/p-2/t6-;;/m1../s1
InChIKeyNANVWYZYGCGFQJ-QYCVXMPOSA-L
MW347.18 g/mol
LogP-8.16
Rot. Bonds6

About disodium;(2R)-2-(6-aminopurin-9-yl)-3-(phosphonatomethoxy)propan-1-ol

disodium;(2R)-2-(6-aminopurin-9-yl)-3-(phosphonatomethoxy)propan-1-ol (PubChem CID 164620739) has the molecular formula C9H12N5Na2O5P and a molecular weight of 347.18 g/mol. Its IUPAC name is disodium;(2R)-2-(6-aminopurin-9-yl)-3-(phosphonatomethoxy)propan-1-ol.

Molecular Properties

Compound Namedisodium;(2R)-2-(6-aminopurin-9-yl)-3-(phosphonatomethoxy)propan-1-ol
PubChem CID164620739
Molecular FormulaC9H12N5Na2O5P
Molecular Weight347.18 g/mol
Exact Mass347.04
IUPAC Namedisodium;(2R)-2-(6-aminopurin-9-yl)-3-(phosphonatomethoxy)propan-1-ol
SMILESNc1ncnc2c1ncn2[C@H](CO)COCP(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C9H14N5O5P.2Na/c10-8-7-9(12-3-11-8)14(4-13-7)6(1-15)2-19-5-20(16,17)18;;/h3-4,6,15H,1-2,5H2,(H2,10,11,12)(H2,16,17,18);;/q;2*+1/p-2/t6-;;/m1../s1
InChIKeyNANVWYZYGCGFQJ-QYCVXMPOSA-L
XLogP-8.16
TPSA162.27 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.18
LogP ≤ 5-8.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

disodium;2-[1-(6-aminopurin-9-yl)-3-(phosphonatomethoxy)propoxy]ethanol
CID 164613694
2-(6-aminopurin-9-yl)pentane-1,4-diol
CID 58657770
[2-(6-aminopurin-9-yl)-3-[[3-hexadecoxypropoxy(hydroxy)phosphoryl]methoxy]propoxy]methyl-(3-hexadecoxypropoxy)phosphinic acid
CID 24770666
[2-[(6-aminopurin-9-yl)oxymethyl]-3-hydroxypropoxy]methylphosphonic acid
CID 19993507
[2-(6-aminopurin-9-yl)-2-methoxyethyl]phosphonic acid
CID 68654544
[3-(6-aminopurin-9-yl)-2-methylidenebutoxy]methylphosphonic acid
CID 25212692
[(6-aminopurin-9-yl)-propan-2-yloxymethyl]phosphonic acid
CID 69163957
[3-(6-aminopurin-9-yl)-3-(2-hydroxyethoxy)propyl]phosphonic acid
CID 164613286
disodium;(1R)-1-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatomethoxy)oxolan-2-yl]ethane-1,2-diol
CID 51051213
(2R)-2-amino-2-(6-aminopurin-9-yl)acetic acid
CID 40601282
[[2-[1-(6-aminopurin-9-yl)-2-oxoethoxy]-3-oxopropoxy]-hydroxyphosphoryl] hydrogen phosphate
CID 171157408
[[(2S)-2-[(1R)-1-(6-aminopurin-9-yl)-2-hydroxyethoxy]-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-N-[[[(2S)-2-[(1R)-1-(6-aminopurin-9-yl)-2-hydroxyethoxy]-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]phosphonamidic acid
CID 90065213

Frequently Asked Questions

What is the IUPAC name of disodium;(2R)-2-(6-aminopurin-9-yl)-3-(phosphonatomethoxy)propan-1-ol?
The IUPAC name of disodium;(2R)-2-(6-aminopurin-9-yl)-3-(phosphonatomethoxy)propan-1-ol (CID 164620739) is disodium;(2R)-2-(6-aminopurin-9-yl)-3-(phosphonatomethoxy)propan-1-ol.
What is the SMILES notation for disodium;(2R)-2-(6-aminopurin-9-yl)-3-(phosphonatomethoxy)propan-1-ol?
The canonical SMILES for disodium;(2R)-2-(6-aminopurin-9-yl)-3-(phosphonatomethoxy)propan-1-ol is Nc1ncnc2c1ncn2[C@H](CO)COCP(=O)([O-])[O-].[Na+].[Na+].
What is the InChIKey of disodium;(2R)-2-(6-aminopurin-9-yl)-3-(phosphonatomethoxy)propan-1-ol?
The InChIKey is NANVWYZYGCGFQJ-QYCVXMPOSA-L. The full InChI is InChI=1S/C9H14N5O5P.2Na/c10-8-7-9(12-3-11-8)14(4-13-7)6(1-15)2-19-5-20(16,17)18;;/h3-4,6,15H,1-2,5H2,(H2,10,11,12)(H2,16,17,18);;/q;2*+1/p-2/t6-;;/m1../s1.
What are the key properties of disodium;(2R)-2-(6-aminopurin-9-yl)-3-(phosphonatomethoxy)propan-1-ol?
disodium;(2R)-2-(6-aminopurin-9-yl)-3-(phosphonatomethoxy)propan-1-ol has a molecular weight of 347.18 g/mol, XLogP of -8.16, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(2R)-2-(6-aminopurin-9-yl)-3-(phosphonatomethoxy)propan-1-ol is sourced from PubChem (CID 164620739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).