disodium;9-[(2R)-2-(dioxidophosphinothioylmethoxy)propyl]purin-6-amine

C9H12N5Na2O3PS — CID 54772036

IUPACdisodium;9-[(2R)-2-(dioxidophosphinothioylmethoxy)propyl]purin-6-amine
SMILESC[C@H](Cn1cnc2c(N)ncnc21)OCP([O-])([O-])=S.[Na+].[Na+]
InChIInChI=1S/C9H14N5O3PS.2Na/c1-6(17-5-18(15,16)19)2-14-4-13-7-8(10)11-3-12-9(7)14;;/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,19);;/q;2*+1/p-2/t6-;;/m1../s1
InChIKeyXFPGRMHHDGCDDB-QYCVXMPOSA-L
MW347.25 g/mol
LogP-7.19
Rot. Bonds5

About disodium;9-[(2R)-2-(dioxidophosphinothioylmethoxy)propyl]purin-6-amine

disodium;9-[(2R)-2-(dioxidophosphinothioylmethoxy)propyl]purin-6-amine (PubChem CID 54772036) has the molecular formula C9H12N5Na2O3PS and a molecular weight of 347.25 g/mol. Its IUPAC name is disodium;9-[(2R)-2-(dioxidophosphinothioylmethoxy)propyl]purin-6-amine.

Molecular Properties

Compound Namedisodium;9-[(2R)-2-(dioxidophosphinothioylmethoxy)propyl]purin-6-amine
PubChem CID54772036
Molecular FormulaC9H12N5Na2O3PS
Molecular Weight347.25 g/mol
Exact Mass347.02
IUPAC Namedisodium;9-[(2R)-2-(dioxidophosphinothioylmethoxy)propyl]purin-6-amine
SMILESC[C@H](Cn1cnc2c(N)ncnc21)OCP([O-])([O-])=S.[Na+].[Na+]
InChIInChI=1S/C9H14N5O3PS.2Na/c1-6(17-5-18(15,16)19)2-14-4-13-7-8(10)11-3-12-9(7)14;;/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,19);;/q;2*+1/p-2/t6-;;/m1../s1
InChIKeyXFPGRMHHDGCDDB-QYCVXMPOSA-L
XLogP-7.19
TPSA124.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.25
LogP ≤ 5-7.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of disodium;9-[(2R)-2-(dioxidophosphinothioylmethoxy)propyl]purin-6-amine?
The IUPAC name of disodium;9-[(2R)-2-(dioxidophosphinothioylmethoxy)propyl]purin-6-amine (CID 54772036) is disodium;9-[(2R)-2-(dioxidophosphinothioylmethoxy)propyl]purin-6-amine.
What is the SMILES notation for disodium;9-[(2R)-2-(dioxidophosphinothioylmethoxy)propyl]purin-6-amine?
The canonical SMILES for disodium;9-[(2R)-2-(dioxidophosphinothioylmethoxy)propyl]purin-6-amine is C[C@H](Cn1cnc2c(N)ncnc21)OCP([O-])([O-])=S.[Na+].[Na+].
What is the InChIKey of disodium;9-[(2R)-2-(dioxidophosphinothioylmethoxy)propyl]purin-6-amine?
The InChIKey is XFPGRMHHDGCDDB-QYCVXMPOSA-L. The full InChI is InChI=1S/C9H14N5O3PS.2Na/c1-6(17-5-18(15,16)19)2-14-4-13-7-8(10)11-3-12-9(7)14;;/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,19);;/q;2*+1/p-2/t6-;;/m1../s1.
What are the key properties of disodium;9-[(2R)-2-(dioxidophosphinothioylmethoxy)propyl]purin-6-amine?
disodium;9-[(2R)-2-(dioxidophosphinothioylmethoxy)propyl]purin-6-amine has a molecular weight of 347.25 g/mol, XLogP of -7.19, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;9-[(2R)-2-(dioxidophosphinothioylmethoxy)propyl]purin-6-amine is sourced from PubChem (CID 54772036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).