methyl (2S)-2-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C25H27N4O8PS — CID 53325561

IUPACmethyl (2S)-2-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESCOC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2ccc3c(-c4cccs4)ncnc32)[C@H](O)[C@@H]1O)Oc1ccccc1
InChIInChI=1S/C25H27N4O8PS/c1-15(25(32)34-2)28-38(33,37-16-7-4-3-5-8-16)35-13-18-21(30)22(31)24(36-18)29-11-10-17-20(19-9-6-12-39-19)26-14-27-23(17)29/h3-12,14-15,18,21-22,24,30-31H,13H2,1-2H3,(H,28,33)/t15-,18+,21+,22+,24+,38?/m0/s1
InChIKeyKUHHPXKBTRWVPB-DUBPGCDDSA-N
MW574.55 g/mol
LogP3.13
Rot. Bonds10

About methyl (2S)-2-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

methyl (2S)-2-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 53325561) has the molecular formula C25H27N4O8PS and a molecular weight of 574.55 g/mol. Its IUPAC name is methyl (2S)-2-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
PubChem CID53325561
Molecular FormulaC25H27N4O8PS
Molecular Weight574.55 g/mol
Exact Mass574.13
IUPAC Namemethyl (2S)-2-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESCOC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2ccc3c(-c4cccs4)ncnc32)[C@H](O)[C@@H]1O)Oc1ccccc1
InChIInChI=1S/C25H27N4O8PS/c1-15(25(32)34-2)28-38(33,37-16-7-4-3-5-8-16)35-13-18-21(30)22(31)24(36-18)29-11-10-17-20(19-9-6-12-39-19)26-14-27-23(17)29/h3-12,14-15,18,21-22,24,30-31H,13H2,1-2H3,(H,28,33)/t15-,18+,21+,22+,24+,38?/m0/s1
InChIKeyKUHHPXKBTRWVPB-DUBPGCDDSA-N
XLogP3.13
TPSA154.26 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.55
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 53325561) is methyl (2S)-2-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is COC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2ccc3c(-c4cccs4)ncnc32)[C@H](O)[C@@H]1O)Oc1ccccc1.
What is the InChIKey of methyl (2S)-2-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The InChIKey is KUHHPXKBTRWVPB-DUBPGCDDSA-N. The full InChI is InChI=1S/C25H27N4O8PS/c1-15(25(32)34-2)28-38(33,37-16-7-4-3-5-8-16)35-13-18-21(30)22(31)24(36-18)29-11-10-17-20(19-9-6-12-39-19)26-14-27-23(17)29/h3-12,14-15,18,21-22,24,30-31H,13H2,1-2H3,(H,28,33)/t15-,18+,21+,22+,24+,38?/m0/s1.
What are the key properties of methyl (2S)-2-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
methyl (2S)-2-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 574.55 g/mol, XLogP of 3.13, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 53325561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).