[[(2R,4S,5R)-5-[6-(ethylcarbamoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-methylphosphinate

C14H20N6O10P2-2 — CID 59812725

IUPAC[[(2R,4S,5R)-5-[6-(ethylcarbamoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-methylphosphinate
SMILESCCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(C)(=O)[O-])C(O)[C@@H]1O
InChIInChI=1S/C14H22N6O10P2/c1-3-15-14(23)19-11-8-12(17-5-16-11)20(6-18-8)13-10(22)9(21)7(29-13)4-28-32(26,27)30-31(2,24)25/h5-7,9-10,13,21-22H,3-4H2,1-2H3,(H,24,25)(H,26,27)(H2,15,16,17,19,23)/p-2/t7-,9?,10+,13-/m1/s1
InChIKeySPHMGSSBUHNDHJ-CXOKJZQJSA-L
MW494.29 g/mol
LogP-1.73
Rot. Bonds8

About [[(2R,4S,5R)-5-[6-(ethylcarbamoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-methylphosphinate

[[(2R,4S,5R)-5-[6-(ethylcarbamoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-methylphosphinate (PubChem CID 59812725) has the molecular formula C14H20N6O10P2-2 and a molecular weight of 494.29 g/mol. Its IUPAC name is [[(2R,4S,5R)-5-[6-(ethylcarbamoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-methylphosphinate.

Molecular Properties

Compound Name[[(2R,4S,5R)-5-[6-(ethylcarbamoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-methylphosphinate
PubChem CID59812725
Molecular FormulaC14H20N6O10P2-2
Molecular Weight494.29 g/mol
Exact Mass494.07
IUPAC Name[[(2R,4S,5R)-5-[6-(ethylcarbamoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-methylphosphinate
SMILESCCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(C)(=O)[O-])C(O)[C@@H]1O
InChIInChI=1S/C14H22N6O10P2/c1-3-15-14(23)19-11-8-12(17-5-16-11)20(6-18-8)13-10(22)9(21)7(29-13)4-28-32(26,27)30-31(2,24)25/h5-7,9-10,13,21-22H,3-4H2,1-2H3,(H,24,25)(H,26,27)(H2,15,16,17,19,23)/p-2/t7-,9?,10+,13-/m1/s1
InChIKeySPHMGSSBUHNDHJ-CXOKJZQJSA-L
XLogP-1.73
TPSA233.14 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.29
LogP ≤ 5-1.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

3-[[(2R,4S,5R)-5-[6-(ethylcarbamoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]propanoic acid
CID 59812559
(2-carboxypiperidin-4-yl)methyl-[[(2R,4S,5R)-5-[6-(ethylcarbamoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxyphosphinate
CID 59812538
[(2R,4S,5R)-5-[6-(cyclopentylcarbamoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphinate
CID 59812499
[(2R,4S,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-methylphosphinic acid
CID 169016791
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CID 123131546
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-methylbut-2-enylamino)purin-9-yl]oxolan-2-yl]methoxy-oxidophosphoryl] phosphate
CID 25202829
[[(2S,3aS,4R,6R,6aS)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidophosphoryl]oxy-[(carboxymethylamino)methyl]phosphinate
CID 24769351
[[(2S,3aS,4R,6R,6aS)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidophosphoryl]oxy-(carboxymethyl)phosphinate
CID 24769406
[[(3aS,4R,6R)-2-benzyl-4-[6-(ethylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidophosphoryl]oxy-methylphosphinate;[[(2S,3aS,4R,6R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidophosphoryl]oxy-methylphosphinate;[[(2S,3aS,4R,6R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidophosphoryl]oxy-methylphosphinate
CID 160674742
pentasodium;bis[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 154573790
triazanium;[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;ethanol
CID 159417427
disodium;[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-methylbut-3-enylamino)purin-9-yl]oxolan-2-yl]methyl phosphate
CID 154704572

Frequently Asked Questions

What is the IUPAC name of [[(2R,4S,5R)-5-[6-(ethylcarbamoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-methylphosphinate?
The IUPAC name of [[(2R,4S,5R)-5-[6-(ethylcarbamoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-methylphosphinate (CID 59812725) is [[(2R,4S,5R)-5-[6-(ethylcarbamoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-methylphosphinate.
What is the SMILES notation for [[(2R,4S,5R)-5-[6-(ethylcarbamoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-methylphosphinate?
The canonical SMILES for [[(2R,4S,5R)-5-[6-(ethylcarbamoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-methylphosphinate is CCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(C)(=O)[O-])C(O)[C@@H]1O.
What is the InChIKey of [[(2R,4S,5R)-5-[6-(ethylcarbamoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-methylphosphinate?
The InChIKey is SPHMGSSBUHNDHJ-CXOKJZQJSA-L. The full InChI is InChI=1S/C14H22N6O10P2/c1-3-15-14(23)19-11-8-12(17-5-16-11)20(6-18-8)13-10(22)9(21)7(29-13)4-28-32(26,27)30-31(2,24)25/h5-7,9-10,13,21-22H,3-4H2,1-2H3,(H,24,25)(H,26,27)(H2,15,16,17,19,23)/p-2/t7-,9?,10+,13-/m1/s1.
What are the key properties of [[(2R,4S,5R)-5-[6-(ethylcarbamoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-methylphosphinate?
[[(2R,4S,5R)-5-[6-(ethylcarbamoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-methylphosphinate has a molecular weight of 494.29 g/mol, XLogP of -1.73, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,4S,5R)-5-[6-(ethylcarbamoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-methylphosphinate is sourced from PubChem (CID 59812725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).