[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [4-[(1R)-1,2-dihydroxyethyl]-2,3,5-trihydroxy-6-oxabicyclo[3.2.0]heptan-7-yl] hydrogen phosphate

C18H27N5O15P2 — CID 167120784

IUPAC[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [4-[(1R)-1,2-dihydroxyethyl]-2,3,5-trihydroxy-6-oxabicyclo[3.2.0]heptan-7-yl] hydrogen phosphate
SMILESNc1nc2c(ncn2[C@H]2CC[C@@H](COP(=O)(O)OP(=O)(O)OC3OC4(O)C(C(O)CO)C(O)C(O)C34)O2)c(=O)[nH]1
InChIInChI=1S/C18H27N5O15P2/c19-17-21-14-11(15(28)22-17)20-5-23(14)8-2-1-6(35-8)4-34-39(30,31)38-40(32,33)37-16-10-13(27)12(26)9(7(25)3-24)18(10,29)36-16/h5-10,12-13,16,24-27,29H,1-4H2,(H,30,31)(H,32,33)(H3,19,21,22,28)/t6-,7?,8+,9?,10?,12?,13?,16?,18?/m0/s1
InChIKeyHJHFRVZIPYKJJS-YIYQTFBKSA-N
MW615.38 g/mol
LogP-3.00
Rot. Bonds10

About [[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [4-[(1R)-1,2-dihydroxyethyl]-2,3,5-trihydroxy-6-oxabicyclo[3.2.0]heptan-7-yl] hydrogen phosphate

[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [4-[(1R)-1,2-dihydroxyethyl]-2,3,5-trihydroxy-6-oxabicyclo[3.2.0]heptan-7-yl] hydrogen phosphate (PubChem CID 167120784) has the molecular formula C18H27N5O15P2 and a molecular weight of 615.38 g/mol. Its IUPAC name is [[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [4-[(1R)-1,2-dihydroxyethyl]-2,3,5-trihydroxy-6-oxabicyclo[3.2.0]heptan-7-yl] hydrogen phosphate.

Molecular Properties

Compound Name[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [4-[(1R)-1,2-dihydroxyethyl]-2,3,5-trihydroxy-6-oxabicyclo[3.2.0]heptan-7-yl] hydrogen phosphate
PubChem CID167120784
Molecular FormulaC18H27N5O15P2
Molecular Weight615.38 g/mol
Exact Mass615.10
IUPAC Name[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [4-[(1R)-1,2-dihydroxyethyl]-2,3,5-trihydroxy-6-oxabicyclo[3.2.0]heptan-7-yl] hydrogen phosphate
SMILESNc1nc2c(ncn2[C@H]2CC[C@@H](COP(=O)(O)OP(=O)(O)OC3OC4(O)C(C(O)CO)C(O)C(O)C34)O2)c(=O)[nH]1
InChIInChI=1S/C18H27N5O15P2/c19-17-21-14-11(15(28)22-17)20-5-23(14)8-2-1-6(35-8)4-34-39(30,31)38-40(32,33)37-16-10-13(27)12(26)9(7(25)3-24)18(10,29)36-16/h5-10,12-13,16,24-27,29H,1-4H2,(H,30,31)(H,32,33)(H3,19,21,22,28)/t6-,7?,8+,9?,10?,12?,13?,16?,18?/m0/s1
InChIKeyHJHFRVZIPYKJJS-YIYQTFBKSA-N
XLogP-3.00
TPSA311.49 Ų
H-Bond Donors9
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500615.38
LogP ≤ 5-3.00
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze [[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [4-[(1R)-1,2-dihydroxyethyl]-2,3,5-trihydroxy-6-oxabicyclo[3.2.0]heptan-7-yl] hydrogen phosphate with MolForge

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Related Compounds

[[(2S,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 136722914
sodium [[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 135445714
[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] 2-[(2-chloroacetyl)amino]ethyl hydrogen phosphate
CID 155014470
[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R,6S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate
CID 155818559
[[5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-(7-oxophenoxazin-3-yl)oxyphosphoryl] hydrogen phosphate
CID 135626026
2-amino-9-[5-(1,2-dihydroxyethyl)oxolan-2-yl]-1H-purin-6-one
CID 139569790
[[(2S,3R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,3S,4R,6R)-3,4,5,5-tetrahydroxy-6-methyloxan-2-yl] hydrogen phosphate
CID 138454236
[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl 2-(prop-2-enoylamino)ethyl hydrogen phosphate
CID 136994240
[[(3R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 171699498
[[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 137226754
[[(2R,3S,5R)-5-(2-(15N)azanyl-6-oxo-1H-purin-9-yl)-3-hydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 136814425
[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 174751949

Frequently Asked Questions

What is the IUPAC name of [[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [4-[(1R)-1,2-dihydroxyethyl]-2,3,5-trihydroxy-6-oxabicyclo[3.2.0]heptan-7-yl] hydrogen phosphate?
The IUPAC name of [[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [4-[(1R)-1,2-dihydroxyethyl]-2,3,5-trihydroxy-6-oxabicyclo[3.2.0]heptan-7-yl] hydrogen phosphate (CID 167120784) is [[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [4-[(1R)-1,2-dihydroxyethyl]-2,3,5-trihydroxy-6-oxabicyclo[3.2.0]heptan-7-yl] hydrogen phosphate.
What is the SMILES notation for [[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [4-[(1R)-1,2-dihydroxyethyl]-2,3,5-trihydroxy-6-oxabicyclo[3.2.0]heptan-7-yl] hydrogen phosphate?
The canonical SMILES for [[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [4-[(1R)-1,2-dihydroxyethyl]-2,3,5-trihydroxy-6-oxabicyclo[3.2.0]heptan-7-yl] hydrogen phosphate is Nc1nc2c(ncn2[C@H]2CC[C@@H](COP(=O)(O)OP(=O)(O)OC3OC4(O)C(C(O)CO)C(O)C(O)C34)O2)c(=O)[nH]1.
What is the InChIKey of [[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [4-[(1R)-1,2-dihydroxyethyl]-2,3,5-trihydroxy-6-oxabicyclo[3.2.0]heptan-7-yl] hydrogen phosphate?
The InChIKey is HJHFRVZIPYKJJS-YIYQTFBKSA-N. The full InChI is InChI=1S/C18H27N5O15P2/c19-17-21-14-11(15(28)22-17)20-5-23(14)8-2-1-6(35-8)4-34-39(30,31)38-40(32,33)37-16-10-13(27)12(26)9(7(25)3-24)18(10,29)36-16/h5-10,12-13,16,24-27,29H,1-4H2,(H,30,31)(H,32,33)(H3,19,21,22,28)/t6-,7?,8+,9?,10?,12?,13?,16?,18?/m0/s1.
What are the key properties of [[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [4-[(1R)-1,2-dihydroxyethyl]-2,3,5-trihydroxy-6-oxabicyclo[3.2.0]heptan-7-yl] hydrogen phosphate?
[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [4-[(1R)-1,2-dihydroxyethyl]-2,3,5-trihydroxy-6-oxabicyclo[3.2.0]heptan-7-yl] hydrogen phosphate has a molecular weight of 615.38 g/mol, XLogP of -3.00, 10 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [4-[(1R)-1,2-dihydroxyethyl]-2,3,5-trihydroxy-6-oxabicyclo[3.2.0]heptan-7-yl] hydrogen phosphate is sourced from PubChem (CID 167120784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).